[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] Electronic density response of warm dense matter
Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels
We present a methodology for the linear-response time-dependent density functional theory
(LR-TDDFT) calculation of the dynamic density response function of warm dense matter in …
(LR-TDDFT) calculation of the dynamic density response function of warm dense matter in …
Ab initio static exchange–correlation kernel across Jacob's ladder without functional derivatives
The electronic exchange─ correlation (XC) kernel constitutes a fundamental input for the
estimation of a gamut of properties such as the dielectric characteristics, the thermal and …
estimation of a gamut of properties such as the dielectric characteristics, the thermal and …
Analysing the dynamic structure of warm dense matter in the imaginary-time domain: Theoretical models and simulations
T Dornheim, J Vorberger… - … Transactions of the …, 2023 - royalsocietypublishing.org
Rigorous diagnostics of experiments with warm dense matter are notoriously difficult. A key
method is X-ray Thomson scattering (XRTS), but the interpretation of XRTS measurements is …
method is X-ray Thomson scattering (XRTS), but the interpretation of XRTS measurements is …
Bound-state breaking and the importance of thermal exchange–correlation effects in warm dense hydrogen
Hydrogen at extreme temperatures and pressures is of key relevance for cutting-edge
technological applications, with inertial confinement fusion research being a prime example …
technological applications, with inertial confinement fusion research being a prime example …
Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid
functionals with a single mixing coefficient such as PBE0 and PBE0–1/3. We break down the …
functionals with a single mixing coefficient such as PBE0 and PBE0–1/3. We break down the …
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 …
[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 …