Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
1 PublicationAb initio path integral Monte Carlo simulations of the uniform electron gas on large length scales
Dornheim, T.; Schwalbe, S.; Moldabekov, Z.; Vorberger, J.; Tolias, P.
The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is given by \textit{ab initio} path integral Monte Carlo (PIMC) simulations, which do not require any empirical input, but exhibit an exponential increase in the required compute time for fermionic systems with increasing the system size N. Very recently, it has been suggested to compute fermionic properties without this bottleneck based on PIMC simulations of fictitious identical particles. In the present work, we use this technique to carry out very large (N≤1000) PIMC simulations of the warm dense electron gas and demonstrate that it is capable of providing a highly accurate description of investigated properties, i.e., the static structure factor, the static density response function, and local field correction, over the entire range of length scales.
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Data publication: Ab initio path integral Monte Carlo simulations of the …
ROBIS: 38085 HZDR-primary research data are used by this (Id 37888) publication
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The Journal of Physical Chemistry Letters 15(2024), 1305-1313
DOI: 10.1021/acs.jpclett.3c03193
Cited 1 times in Scopus
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