Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: Structural properties

Tobias Dornheim; Sebastian Schwalbe; Maximilian P Böhme; Zhandos A Moldabekov; Jan Vorberger; Panagiotis Tolias

doi:10.1063/5.0206787

Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: Structural properties

J Chem Phys. 2024 Apr 28;160(16):164111. doi: 10.1063/5.0206787.

Authors

Tobias Dornheim^{1

2}, Sebastian Schwalbe^{1

2}, Maximilian P Böhme^{1

2

3}, Zhandos A Moldabekov^{1

2}, Jan Vorberger², Panagiotis Tolias⁴

Affiliations

¹ Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.
² Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany.
³ Technische Universität Dresden, D-01062 Dresden, Germany.
⁴ Space and Plasma Physics, Royal Institute of Technology (KTH), Stockholm SE-10044, Sweden.

PMID: 38666571
DOI: 10.1063/5.0206787

Abstract

We present extensive new ab initio path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign problem-an exponential computational bottleneck due to the antisymmetry of the electronic thermal density matrix-we employ the recently proposed [Y. Xiong and H. Xiong, J. Chem. Phys. 157, 094112 (2022); T. Dornheim et al., J. Chem. Phys. 159, 164113 (2023)] ξ-extrapolation method and find excellent agreement with the exact direct PIMC reference data where available. This opens up the intriguing possibility of studying a gamut of properties of light elements and potentially material mixtures over a substantial part of the warm dense matter regime, with direct relevance for astrophysics, material science, and inertial confinement fusion research.