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[HTML][HTML] From density response to energy functionals and back: An ab initio perspective on matter under extreme conditions
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 …
classical many-particle physics. Arguably, one of the most successful and widely used …
[HTML][HTML] Toward first principles-based simulations of dense hydrogen
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) …
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
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 …
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
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 …
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
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 …
for a host of applications within physics, quantum chemistry, materials science, and related …
First principles simulations of dense hydrogen
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) …
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 …
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
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 …
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
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 …
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 …
effects, and quantum mechanical electrons. Thermal density functional theory is commonly …