Funding

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors 10, 376 (2025)

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
Physical Review B 111, 26695 (2025)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

Mumott - a Python package for the analysis of multi-modal tensor tomography data Permalink

L. C. Nielsen, M. Carlsen, S. Wang, A. Baroni, T. Tänzer, M. Liebi, and P. Erhart
arXiv:2504.16446 (2025)

Dynasor 2: From Simulation to Experiment Through Correlation Functions Permalink

E. Berger, E. Fransson, F. Eriksson, E. Lindgren, G. Wahnström, T. H. Rod, and P. Erhart
arXiv:2503.21957 (2025)

Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression Permalink

E. Lindgren, J. Swensson, C. Müller, and P. Erhart
arXiv:2501.15872 (2025)

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors 10, 376 (2025)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
Journal of Chemical Physics 162, 064109 (2025)

Octahedral tilt-driven phase transitions in BaZrS₃ chalcogenide perovskite Permalink

P. Kayastha, E. Fransson, P. Erhart, and L. D. Whalley
Journal of Physical Chemistry Letters 16, 2064 (2025)

Unraveling the Nature of Vibrational Dynamics in CsPbI₃ by Inelastic Neutron Scattering and Molecular Dynamics Simulations Permalink

R. Lavén, E. Fransson, P. Erhart, F. Juranyi, G. E. Granroth, and M. Karlsson
The Journal of Physical Chemistry Letters 16, 4812 (2025)

Predicting neutron experiments from first principles: A workflow powered by machine learning Permalink

E. Lindgren, A. J. Jackson, E. Fransson, E. Berger, S. Rudić, G. Škoro, R. Turanyi, S. Mukhopadhyay, and P. Erhart
arXiv:2504.19352 (2025)

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Investigating the missing-wedge problem in small-angle X-ray scattering tensor tomography across real and reciprocal space Permalink

L. C. Nielsen, T. Tänzer, I. Rodriguez-Fernandez, P. Erhart, and M. Liebi
Journal of Synchrotron Radiation 31, 1327 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

Vitrification of octonary perylene mixtures with ultralow fragility Permalink

S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. Müller
Science Advances 7, eabi4659 (2021)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink

A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. Komsa
Physical Review B 103, 125203 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink

E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
Advanced Theory and Simulations 4, 2000240 (2021)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink

M. Bancerek, J. Fojt, P. Erhart, and T. J. Antosiewicz
Journal of Physical Chemistry C 128, 9749 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Exciton landscape in van der Waals heterostructures Permalink

J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. Malic
Physical Review Research 3, 18063 (2021)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

A Morphotropic Phase Boundary in MA_1-xFA_xPbI₃: Linking Structure, Dynamics, and Electronic Properties Permalink

T. Hainer, E. Fransson, S. Dutta, J. Wiktor, and P. Erhart
arXiv:2503.22372 (2025)

Revealing the Low Temperature Phase of FAPbI₃ using A Machine-Learned Potential Permalink

S. Dutta, E. Fransson, T. Hainer, B. M. Gallant, D. J. Kubicki, P. Erhart, and J. Wiktor
arXiv:2503.23974 (2025)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
npj Computational Materials 11, 101 (2025)

A Morphotropic Phase Boundary in MA_1-xFA_xPbI₃: Linking Structure, Dynamics, and Electronic Properties Permalink

T. Hainer, E. Fransson, S. Dutta, J. Wiktor, and P. Erhart
arXiv:2503.22372 (2025)

Dynasor 2: From Simulation to Experiment Through Correlation Functions Permalink

E. Berger, E. Fransson, F. Eriksson, E. Lindgren, G. Wahnström, T. H. Rod, and P. Erhart
arXiv:2503.21957 (2025)

Revealing the Low Temperature Phase of FAPbI₃ using A Machine-Learned Potential Permalink

S. Dutta, E. Fransson, T. Hainer, B. M. Gallant, D. J. Kubicki, P. Erhart, and J. Wiktor
arXiv:2503.23974 (2025)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
Journal of Chemical Physics 162, 064109 (2025)

Octahedral tilt-driven phase transitions in BaZrS₃ chalcogenide perovskite Permalink

P. Kayastha, E. Fransson, P. Erhart, and L. D. Whalley
Journal of Physical Chemistry Letters 16, 2064 (2025)

Predicting neutron experiments from first principles: A workflow powered by machine learning Permalink

E. Lindgren, A. J. Jackson, E. Fransson, E. Berger, S. Rudić, G. Škoro, R. Turanyi, S. Mukhopadhyay, and P. Erhart
arXiv:2504.19352 (2025)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
Physical Review B 111, 26695 (2025)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Dynasor 2: From Simulation to Experiment Through Correlation Functions Permalink

E. Berger, E. Fransson, F. Eriksson, E. Lindgren, G. Wahnström, T. H. Rod, and P. Erhart
arXiv:2503.21957 (2025)

Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression Permalink

E. Lindgren, J. Swensson, C. Müller, and P. Erhart
arXiv:2501.15872 (2025)

Predicting neutron experiments from first principles: A workflow powered by machine learning Permalink

E. Lindgren, A. J. Jackson, E. Fransson, E. Berger, S. Rudić, G. Škoro, R. Turanyi, S. Mukhopadhyay, and P. Erhart
arXiv:2504.19352 (2025)

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Revealing the Low Temperature Phase of FAPbI₃ using A Machine-Learned Potential Permalink

S. Dutta, E. Fransson, T. Hainer, B. M. Gallant, D. J. Kubicki, P. Erhart, and J. Wiktor
arXiv:2503.23974 (2025)

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors 10, 376 (2025)

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
Physical Review B 111, 26695 (2025)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Exciton landscape in van der Waals heterostructures Permalink

J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. Malic
Physical Review Research 3, 18063 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink

E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
Advanced Theory and Simulations 4, 2000240 (2021)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
npj Computational Materials 11, 101 (2025)

A Morphotropic Phase Boundary in MA_1-xFA_xPbI₃: Linking Structure, Dynamics, and Electronic Properties Permalink

T. Hainer, E. Fransson, S. Dutta, J. Wiktor, and P. Erhart
arXiv:2503.22372 (2025)

Dynasor 2: From Simulation to Experiment Through Correlation Functions Permalink

E. Berger, E. Fransson, F. Eriksson, E. Lindgren, G. Wahnström, T. H. Rod, and P. Erhart
arXiv:2503.21957 (2025)

Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression Permalink

E. Lindgren, J. Swensson, C. Müller, and P. Erhart
arXiv:2501.15872 (2025)

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors 10, 376 (2025)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
Journal of Chemical Physics 162, 064109 (2025)

Octahedral tilt-driven phase transitions in BaZrS₃ chalcogenide perovskite Permalink

P. Kayastha, E. Fransson, P. Erhart, and L. D. Whalley
Journal of Physical Chemistry Letters 16, 2064 (2025)

Unraveling the Nature of Vibrational Dynamics in CsPbI₃ by Inelastic Neutron Scattering and Molecular Dynamics Simulations Permalink

R. Lavén, E. Fransson, P. Erhart, F. Juranyi, G. E. Granroth, and M. Karlsson
The Journal of Physical Chemistry Letters 16, 4812 (2025)

Predicting neutron experiments from first principles: A workflow powered by machine learning Permalink

E. Lindgren, A. J. Jackson, E. Fransson, E. Berger, S. Rudić, G. Škoro, R. Turanyi, S. Mukhopadhyay, and P. Erhart
arXiv:2504.19352 (2025)

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
Physical Review B 111, 26695 (2025)

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Direct, indirect, and self-trapped excitons in Cs₂AgBiBr₆ Permalink

M. Baskurt, P. Erhart, and J. Wiktor
The Journal of Physical Chemistry Letters 15, 8549 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Exciton landscape in van der Waals heterostructures Permalink

J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. Malic
Physical Review Research 3, 18063 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Vitrification of octonary perylene mixtures with ultralow fragility Permalink

S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. Müller
Science Advances 7, eabi4659 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
npj Computational Materials 11, 101 (2025)

A Morphotropic Phase Boundary in MA_1-xFA_xPbI₃: Linking Structure, Dynamics, and Electronic Properties Permalink

T. Hainer, E. Fransson, S. Dutta, J. Wiktor, and P. Erhart
arXiv:2503.22372 (2025)

Dynasor 2: From Simulation to Experiment Through Correlation Functions Permalink

E. Berger, E. Fransson, F. Eriksson, E. Lindgren, G. Wahnström, T. H. Rod, and P. Erhart
arXiv:2503.21957 (2025)

Revealing the Low Temperature Phase of FAPbI₃ using A Machine-Learned Potential Permalink

S. Dutta, E. Fransson, T. Hainer, B. M. Gallant, D. J. Kubicki, P. Erhart, and J. Wiktor
arXiv:2503.23974 (2025)

Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression Permalink

E. Lindgren, J. Swensson, C. Müller, and P. Erhart
arXiv:2501.15872 (2025)

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors 10, 376 (2025)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
Journal of Chemical Physics 162, 064109 (2025)

Octahedral tilt-driven phase transitions in BaZrS₃ chalcogenide perovskite Permalink

P. Kayastha, E. Fransson, P. Erhart, and L. D. Whalley
Journal of Physical Chemistry Letters 16, 2064 (2025)

Unraveling the Nature of Vibrational Dynamics in CsPbI₃ by Inelastic Neutron Scattering and Molecular Dynamics Simulations Permalink

R. Lavén, E. Fransson, P. Erhart, F. Juranyi, G. E. Granroth, and M. Karlsson
The Journal of Physical Chemistry Letters 16, 4812 (2025)

Predicting neutron experiments from first principles: A workflow powered by machine learning Permalink

E. Lindgren, A. J. Jackson, E. Fransson, E. Berger, S. Rudić, G. Škoro, R. Turanyi, S. Mukhopadhyay, and P. Erhart
arXiv:2504.19352 (2025)

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
Physical Review B 111, 26695 (2025)

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors 10, 376 (2025)

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
Journal of Chemical Physics 162, 064109 (2025)

Funding

Area of Advance Nano at Chalmers

Chalmers Initiative for Advancement of Neutron and Synchrotron Techniques

European Union

101065117

838996

Excellence Initiative Nano at Chalmers

Knut and Alice Wallenberg Foundation

2014.0226

2015.0055

2019.0140

2019.0231

2024.0042

NAISS, Berzelius

Swedish Foundation for Strategic Research

RMA15-0052

SwedNess graduate school (GSn15-0008)

SwedNess graduate school (Grant No. GSn15-0008)

Vetenskapsrådet

2015-04153

2017-06819

2018-06482