100 citations · 636 across the 31 of their papers we have counts for
9 papers · 1 filter
Temperature analysis of X-ray Thomson scattering data
Tobias Dornheim, Maximilian Böhme, Dave Chapman +7
The accurate interpretation of experiments with matter at extreme densities and pressures is a notoriously difficult challenge. In a recent work [T.~Dornheim et al., Nature Comm. (…
Electronic Density Response of Warm Dense Matter
Tobias Dornheim, Zhandos A. Moldabekov, Kushal Ramakrishna +11
Matter at extreme temperatures and pressures -- commonly known as warm dense matter (WDM) in the literature -- is ubiquitous throughout our Universe and occurs in a number of astro…
Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger +2
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…
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger +2
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the…
Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory
Kushal Ramakrishna, Mani Lokamani, Andrew Baczewski +2
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time…
Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
Lenz Fiedler, Zhandos A. Moldabekov, Xuecheng Shao +4
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulatio…
Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
Tobias Dornheim, Panagiotis Tolias, Zhandos Moldabekov +2
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 p…
An \textit{ab initio} study of shock-compressed copper
Maximilian Schörner, Bastian B. L. Witte, Andrew D. Baczewski +2
We investigate shock-compressed copper in the warm dense matter regime by means of density functional theory molecular dynamics simulations. We use neural-network-driven interatomi…
Electrical Conductivity of Iron in Earth's Core from Microscopic Ohm's Law
Kushal Ramakrishna, Mani Lokamani, Andrew Baczewski +2
Understanding the electronic transport properties of iron under high temperatures and pressures is essential for constraining geophysical processes. The difficulty of reliably meas…