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

2024/03/04 by Tobias Dornheim, Sebastian Schwalbe, Dornheim, Tobias +9 · 8 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Phase Equilibria and Thermodynamics #Plasma Physics (physics.plasm-ph) #Theoretical and Computational Physics

paper · pdf · doi:10.48550/arxiv.2403.01979

openalex publication_date 2024/03/04 · openalex created_date 2024/03/06 · openalex updated_date 2026/07/28

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 [J.~Chem.~Phys.~157, 094112 (2022); 159, 164113 (2023)] ξ-extrapolation method and find excellent agreement with exact direct PIMC reference data where available. This opens up the intriguing possibility to study 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.

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