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Area of Advance Nano at Chalmers
Physical Review B 111, 26695 (2025)
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Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink
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Chalmers Initiative for Advancement of Neutron and Synchrotron Techniques
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Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression Permalink
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Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite Permalink
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Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
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Understanding correlations in BaZrO3: Structure and dynamics on the nano-scale Permalink
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Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink
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Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr3 and MAPbI3 Permalink
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Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
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Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink
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Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
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European Union
101065117
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. ErhartJournal of Chemical Theory and Computation 20, 3273 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
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GPAW: open Python package for electronic-structure calculations Permalink
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838996
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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. ThygesenJournal 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. ErhartarXiv:2205.15616 (2022)
Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink
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High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink
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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. AntosiewiczACS Photonics 9, 1065 (2022)
Excellence Initiative Nano at Chalmers
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Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink
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C. Linderälv, W. Wieczorek, and P. ErhartPhysical Review B 103, 115421 (2021)
Knut and Alice Wallenberg Foundation
2014.0226
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. ErhartJournal 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. ErhartarXiv:2205.15616 (2022)
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
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Storing energy with molecular photoisomers Permalink
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Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
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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. ErhartAdvanced 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. ParkNature 597, 660 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
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Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink
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A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink
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Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink
C. Linderälv, W. Wieczorek, and P. ErhartPhysical Review B 103, 115421 (2021)
Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink
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To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink
M. Fant, M. Ångqvist, A. Hellman, and P. ErhartAngewandte Chemie - International Edition 60, 5132 (2021)
Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink
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Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink
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2015.0055
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. ErhartNano 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. ErhartChemistry 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. ErhartACS 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. ErhartActa 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. ErhartActa Materialia 211, 116893 (2021)
2019.0140
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano 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. AntosiewiczJournal 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. ErhartACS Nano 18, 6398 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal 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. ThygesenJournal 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. ErhartarXiv: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. ErhartNano 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. ErhartChemistry 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. ErhartACS 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. AntosiewiczACS Photonics 9, 1065 (2022)
Exciton landscape in van der Waals heterostructures Permalink
J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. MalicPhysical 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. ErhartJournal of Chemical Physics 154, 094109 (2021)
2019.0231
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink
C. Linderälv, W. Wieczorek, and P. ErhartPhysical Review B 103, 115421 (2021)
NAISS, Berzelius
Untangling the Raman spectrum of cubic and tetragonal BaZrO3 Permalink
P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. WahnströmPhysical Review B 111, 26695 (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. FanJournal 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. WhalleyJournal of Physical Chemistry Letters 16, 2064 (2025)
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS Energy Letters 9, 3947 (2024)
Swedish Foundation for Strategic Research
RMA15-0052
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. ErhartNano 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. ErhartChemistry 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. ErhartACS 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. ErhartActa Materialia 227, 117697 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartActa Materialia 211, 116893 (2021)
SwedNess graduate school (GSn15-0008)
Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression Permalink
E. Lindgren, J. Swensson, C. Müller, and P. ErhartarXiv:2501.15872 (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. FanNature 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. ErhartJournal 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. ErhartJournal of Open Source Software 9, 6264 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal of the American Chemical Society 146, 5402 (2024)
SwedNess graduate school (Grant No. GSn15-0008)
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-NissilaJournal of Chemical Physics 157, 114801 (2022)
Vetenskapsrådet
2015-04153
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. ErhartNano 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. ErhartActa 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. ParkNature 597, 660 (2021)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartJournal of Chemical Physics 154, 094109 (2021)
2017-06819
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. ErhartJournal 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. ErhartAdvanced 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. ParkNature 597, 660 (2021)
2018-06482
Untangling the Raman spectrum of cubic and tetragonal BaZrO3 Permalink
P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. WahnströmPhysical Review B 111, 26695 (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. Shegainpj 2D Materials and Applications 9, 3 (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. LanghammerACS Sensors ASAP, n/a (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. ErhartJournal 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. ErhartJournal of Physical Chemistry C 128, 1709 (2024)
Understanding correlations in BaZrO3: Structure and dynamics on the nano-scale Permalink
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Vinnova
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