## 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)

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.
## 2024

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

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart

arXiv:2408.06908 (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. 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)
##
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)
##
Understanding correlations in BaZrO_{3}: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström

*Chemistry of Materials* **36**, 514
(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. Erhart

*ACS Nano* **17**, 25565
(2023)
##
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

arXiv:2311.04732 (2023)
##
Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr_{3} and MAPbI_{3} 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)
##
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink

L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. Liebi

*Acta Crystallographica* **A79**, 515
(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)
## 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)
## 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)
##
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)
##
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)
##
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)
## 2020

##
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma

*ACS 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. Erhart

*npj Computational Materials* **6**, 135
(2020)
##
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink

E. Fransson and P. Erhart

*Acta Materialia* **196**, 770
(2020)
##
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. Erhart

*Advanced Functional Materials* **30**, 2002122
(2020)
##
WulffPack: A Python package for Wulff constructions Permalink

J. M. Rahm and P. Erhart

*Journal 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. Erhart

*Advanced 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. Antosiewicz

*Nature 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. Erhart

*Advanced Theory and Simulations* **2**, 1800184
(2019)
## 2017

##
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart

*Chemistry of Materials* **29**, 7554
(2017)
##
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart

*Nano 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. Hyldgaard

*Modelling 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. Erhart

*Modelling 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. Erhart

*Chemistry of Materials* **28**, 6877
(2016)

arXiv:2408.06908 (2024)

arXiv:2311.04732 (2023)

Movie of concerted event Permalink (MP4 movie) Movie of arrested event Permalink (MP4 movie)

Structures obtained by simulated annealing Permalink (ZIP archive containing xyz-files)

Ground state configuration Permalink (CIF file) Power-factor-optimized structure Permalink (CIF file)