262 citations · 4.3k across the 149 of their papers we have counts for
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Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles
Tobias Dornheim, Panagiotis Tolias, Simon Groth +3
The \emph{ab initio} path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application…
Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +3
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature mate…
Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
Zhandos A. Moldabekov, Jan Vorberger, Mani Lokamani +1
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to m…
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
Zhandos A. Moldabekov, Michele Pavanello, Maximilian P. Boehme +2
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter i…