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

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.