Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations

Abstract

The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair potentials that take into account the effects of the complex many-body medium consistently. In this work, we present extensive, highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) results for the effective interaction and the effective force between two electrons in the presence of the uniform electron gas (UEG). This gives us a direct insight into finite-size effects, thereby opening up the possibility for novel domain decompositions and methodological advances. In addition, we present unassailable numerical proof for an effective attraction between two electrons under moderate coupling conditions, without the mediation of an underlying ionic structure. Finally, we compare our exact PIMC results to effective potentials from linear-response theory, and we demonstrate their usefulness for the description of the dynamic structure factor. All PIMC results are made freely available online and can be used as a thorough benchmark for new developments and approximations.

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Cited by in corpus (15)

• Electronic Density Response of Warm Dense Matter
• First principles simulations of dense hydrogen
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
• Prediction of a roton-type feature in warm dense hydrogen
• Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• Quantum version of the integral equation theory based dielectric scheme for strongly coupled electron liquids
• Analysis of dynamical effects in the uniform electron liquids with the self-consistent method of moments complemented by the Shannon information entropy and the path-integral Monte-Carlo simulations
• Unravelling the nonlinear ideal density response of many-body systems
• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
• Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid
• Modelling of warm dense hydrogen via explicit real time electron dynamics: Dynamic structure factors
• Energy response and spatial alignment of the perturbed electron gas