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

Abstract

We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter conditions [M.Böhme et. al. Phys.Rev.Lett.(in print)]. The problem of path collapse due to the Coulomb attraction is avoided by utilizing the pair approximation, which is compared against the simpler Kelbg pair-potential. We find very favourable convergence behaviour towards the former. Since we do not impose any nodal restrictions, our PIMC simulations are afflicted with the notorious fermion sign problem, which we analyse in detail. While computationally demanding, our results constitute an exact benchmark for other methods and approximations such as DFT. Our set-up gives us the unique capability to study important properties of warm dense hydrogen such as the electronic static density response and exchange--correlation (XC) kernel without any model assumptions, which will be very valuable for a variety of applications such as the interpretation of experiments and the development of new XC functionals.

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Cited by in corpus (9)

• Electronic Density Response of Warm Dense Matter
• First principles simulations of dense hydrogen
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
• Energy response and spatial alignment of the perturbed electron gas
• GPU acceleration of ab initio simulations of large-scale identical particles based on path integral molecular dynamics
• A Pseudo-Fermion Propagator Approach to the Fermion Sign Problem