Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhartnpj Computational Materials 11, 101 (2025)
On this page we compile supplementary information associated with our
publications. This includes for example relaxed structures, databases
of the computations, and input/output files. If you use any of these
data in your research please make sure to cite the original
publication.
npj Computational Materials 11, 101 (2025)
arXiv:2503.22372 (2025)
arXiv:2503.21957 (2025)
Journal of Chemical Physics 162, 064109 (2025)
Nature Communications 15, 10208 (2024)
Journal of Synchrotron Radiation 31, 1327 (2024)
ACS Energy Letters 9, 3947 (2024)
PRX Energy 3, 17409 (2024)
Journal of Chemical Theory and Computation 20, 3273 (2024)
Journal of Open Source Software 9, 6264 (2024)
Journal of the American Chemical Society 146, 5402 (2024)
Chemistry of Materials 36, 514 (2024)
Journal of Chemical Physics 160, 092503 (2024)
ACS Nano 17, 25565 (2023)
Chemistry of Materials 35, 8229 (2023)
Journal of Physical Chemistry C 127, 13773 (2023)
Communications Physics 6, 173 (2023)
Acta Crystallographica A79, 515 (2023)
Chemistry of Materials 35, 6737 (2023)
Chemistry of Materials 34, 9364 (2022)
Advanced Theory and Simulations 4, 2100217 (2021)
Journal of Physical Chemistry C 125, 17248 (2021)
Angewandte Chemie - International Edition 60, 5132 (2021)
Advanced Theory and Simulations 4, 2000240 (2021)
ACS Nano 14, 9963 (2020)
npj Computational Materials 6, 135 (2020)
Acta Materialia 196, 770 (2020)
Advanced Functional Materials 30, 2002122 (2020)
Journal of Open Source Software 5, 1944 (2020)
Advanced Theory and Simulations 2, 1900015 (2019)
Nature Communications 10, 3336 (2019)
Advanced Theory and Simulations 2, 1800184 (2019)
Chemistry of Materials 29, 7554 (2017)
Nano Letters 17, 5775 (2017)
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)
Chemistry of Materials 28, 6877 (2016)
2025
npj Computational Materials 11, 101 (2025)
A Morphotropic Phase Boundary in MA1-xFAxPbI3: Linking Structure, Dynamics, and Electronic Properties Permalink
T. Hainer, E. Fransson, S. Dutta, J. Wiktor, and P. ErhartarXiv: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. ErhartarXiv:2503.21957 (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)
2024
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)
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. LiebiJournal of Synchrotron Radiation 31, 1327 (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)
Construction and sampling of alloy cluster expansions - A tutorial Permalink
P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. ErhartPRX 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. 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)
Understanding correlations in BaZrO3: Structure and dynamics on the nano-scale Permalink
E. Fransson, P. Rosander, P. Erhart, and G. WahnströmChemistry 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. ThygesenJournal of Chemical Physics 160, 092503 (2024)
2023
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. ErhartACS 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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink
L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. LiebiActa Crystallographica A79, 515 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry of Materials 35, 6737 (2023)
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)
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. ErhartAdvanced Theory and Simulations 4, 2100217 (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)
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)
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. WahnströmAdvanced Theory and Simulations 4, 2000240 (2021)
2020
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink
T. P. Rossi, P. Erhart, and M. KuismaACS Nano 14, 9963 (2020)
Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink
E. Fransson, F. Eriksson, and P. Erhartnpj Computational Materials 6, 135 (2020)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa Materialia 196, 770 (2020)
Movie of concerted event Permalink (MP4 movie) Movie of arrested event Permalink (MP4 movie)
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink
J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. ErhartAdvanced Functional Materials 30, 2002122 (2020)
WulffPack: A Python package for Wulff constructions Permalink
J. M. Rahm and P. ErhartJournal of Open Source Software 5, 1944 (2020)
2019
icet - A Python library for constructing and sampling alloy cluster expansions Permalink
M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. ErhartAdvanced Theory and Simulations 2, 1900015 (2019)
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink
T. P. Rossi, T. Shegai, P. Erhart, and T. J. AntosiewiczNature Communications 10, 3336 (2019)
The hiphive package for the extraction of high-order force constants by machine learning Permalink
F. Eriksson, E. Fransson, and P. ErhartAdvanced Theory and Simulations 2, 1800184 (2019)
2017
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry of Materials 29, 7554 (2017)
Structures obtained by simulated annealing Permalink (ZIP archive containing xyz-files)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano Letters 17, 5775 (2017)
libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink
A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. HyldgaardModelling and Simulation in Materials Science and Engineering 25, 27140 (2017)
Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink
A. Stukowski, E. Fransson, M. Mock, and P. ErhartModelling and Simulation in Materials Science and Engineering 25, 23043 (2017)
2016
Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink
M. Ångqvist, D. O. Lindroth, and P. ErhartChemistry of Materials 28, 6877 (2016)
Ground state configuration Permalink (CIF file) Power-factor-optimized structure Permalink (CIF file)