Deep dive into machine learning density functional theory for materials science and chemistry
With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …
increased greatly. Artificial intelligence and robust data analysis hold the promise to …
[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 …
[HTML][HTML] Ab initio simulation of warm dense matter
Warm dense matter (WDM)—an exotic state of highly compressed matter—has attracted
increased interest in recent years in astrophysics and for dense laboratory systems. At the …
increased interest in recent years in astrophysics and for dense laboratory systems. At the …
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 …
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 …
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 …
Static Electronic Density Response of Warm Dense Hydrogen: Ab Initio Path Integral Monte Carlo Simulations
The properties of hydrogen under extreme conditions are important for many applications,
including inertial confinement fusion and astrophysical models. A key quantity is given by …
including inertial confinement fusion and astrophysical models. A key quantity is given by …
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 …