Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions

Böhme, Maximilian; Moldabekov, Zhandos; Vorberger, Jan; Dornheim, Tobias

doi:10.1103/PhysRevE.107.015206

Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Total number to be selected: 1 Title record

11 Publications

Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions

Böhme, M.; Moldabekov, Z.; Vorberger, J.; Dornheim, T.

We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ionic configurations, obtained by DFT-MD simulations, in order to solve the electronic problem for hydrogen under warm dense matter conditions. To solve the divergence problem in the Ewald-sum for attractive potentials we employ the pair-approximation. This approach is compared against the much simpler Kelbg pair-potential. We find very favorable convergence behavior towards the latter. Since PIMC does not require any further assumptions regarding exchange and correlations of the many-body system, we then compare electronic densities obtained from our snapshot PIMC calculations with DFT calculations in the metallic regime. Furthermore, we investigate the manifestation of the resulting fermionic sign problem in our snapshot PIMC simulations. This gives us the unique capability to study the properties of warm dense hydrogen from ab initio simulations without any further assumptions, like the functional form of the exchange-correlation effects or fixed fermionic nodes. Thus, snapshot PIMC enables us to obtain the exact density response of warm dense hydrogen. This is extremely valuable to both experiments, like X-Ray Thomson scattering, as well as the development of new XC-functionals.

Keywords: Warm Dense Matter; Path-Intergral Monte-Carlo; Hydrogen; Electronic structure

Related publications

Data Publication: Ab initio path integral Monte Carlo simulations of hydrogen …
ROBIS: 36059 HZDR-primary research data are used by this (Id 34418) publication
Data Publication: Ab initio path integral Monte Carlo simulations of hydrogen …
RODARE: 2057 HZDR-primary research data are used by this (Id 34418) publication

Poster
Matter in Extreme Conditions : from MATerial science to Plasmas for Laboratory Astropohysics (MECMATPLA), 13.-19.03.2022, Montgenèvre, Frankreich
Lecture (Conference)
13th International Conference on High Energy Density Laboratory Astrophysics, 23.-27.05.2022, Lissabon, Portugal
Physical Review E 107(2023)1, 015206
DOI: 10.1103/PhysRevE.107.015206
Cited 10 times in Scopus
Contribution to WWW
https://arxiv.org/abs/2207.14716
DOI: 10.48550/arXiv.2207.14716
Poster
8th annual meeting of the programme "Matter and Technologies", 26.-27.09.2022, Hamburg, Deutschland
Poster
Big data analytical methods for complex systems, 06.-07.10.2022, Wroclaw, Polen
Poster
Strongly Coupled Coulomb Systems 2022, 24.-29.07.2022, Görlitz, Deutschland
Lecture (Conference) (Online presentation)
64th Annual Meeting of the APS Division of Plasma Physics, 17.-21.10.2022, Spokane Washington, USA
Lecture (Conference)
10th International Symposium "Optics & its applications", 05.-9.12.2022, Cali und Armenia, Kolumbien
Lecture (Conference)
International Conference on High Energy Density Science 2023 (HEDS2023), 17.-21.04.2023, Yokohama, Japan
Poster
NIF and JLF User Group Meeting 2023, 21.-23.02.2023, Livermore, California, USA

Downloads

Permalink: https://www.hzdr.de/publications/Publ-34418