[HTML][HTML] From density response to energy functionals and back: An ab initio perspective on matter under extreme conditions

Z Moldabekov, J Vorberger, T Dornheim - Progress in Particle and Nuclear …, 2024 - Elsevier
Energy functionals serve as the basis for different models and methods in quantum and
classical many-particle physics. Arguably, one of the most successful and widely used …

[HTML][HTML] Toward first principles-based simulations of dense hydrogen

M Bonitz, J Vorberger, M Bethkenhagen… - Physics of …, 2024 - pubs.aip.org
Accurate knowledge of the properties of hydrogen at high compression is crucial for
astrophysics (eg, planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) …

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

T Dornheim, S Schwalbe, MP Böhme… - The Journal of …, 2024 - pubs.aip.org
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 …

[HTML][HTML] Ab initio density response and local field factor of warm dense hydrogen

T Dornheim, S Schwalbe, P Tolias… - Matter and Radiation …, 2024 - pubs.aip.org
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static
density responses and local field factors of hydrogen in the warm dense matter regime, from …

Ab Initio Path Integral Monte Carlo Simulations of the Uniform Electron Gas on Large Length Scales

T Dornheim, S Schwalbe, ZA Moldabekov… - The Journal of …, 2024 - ACS Publications
The accurate description of non-ideal quantum many-body systems is of prime importance
for a host of applications within physics, quantum chemistry, materials science, and related …

First principles simulations of dense hydrogen

M Bonitz, J Vorberger, M Bethkenhagen… - arxiv preprint arxiv …, 2024 - arxiv.org
Accurate knowledge of the properties of hydrogen at high compression is crucial for
astrophysics (eg planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) …

Ensemble generalization of the Perdew–Zunger self-interaction correction: A way out of multiple minima and symmetry breaking

S Schwalbe, WT Schulze, K Trepte… - Journal of Chemical …, 2024 - ACS Publications
The Perdew–Zunger (PZ) self-interaction correction (SIC) is an established tool to correct
unphysical behavior in density functional approximations. Yet, the PZ-SIC is well-known to …

Virial coefficients of the uniform electron gas from path-integral Monte Carlo simulations

G Röpke, T Dornheim, J Vorberger, D Blaschke… - Physical Review E, 2024 - APS
The properties of plasmas in the low-density limit are described by virial expansions.
Analytical expressions are known from Green's function approaches only for the first three …

{\eta}-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid

T Dornheim, P Tolias, Z Moldabekov… - arxiv preprint arxiv …, 2024 - arxiv.org
We explore the recently introduced $\eta $-ensemble approach to compute the free energy
directly from\emph {ab initio} path integral Monte Carlo (PIMC) simulations [T …

Exchange–correlation entropy from the generalized thermal adiabatic connection

BP Harding, Z Mauri, VW **e… - The Journal of Chemical …, 2024 - pubs.aip.org
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal
effects, and quantum mechanical electrons. Thermal density functional theory is commonly …