197 citations · 2.7k across the 110 of their papers we have counts for
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Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
Tobias Dornheim, Sebastian Schwalbe, Maximilian Böhme +3
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fer…
Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles
Zhandos A. Moldabekov, Thomas D. Gawne, Sebastian Schwalbe +3
Ultrafast heating of solids with modern X-ray free electron lasers (XFELs) leads to a unique set of conditions that is characterized by the simultaneous presence of heated electron…
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…
Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
Zhandos A. Moldabekov, Maximilian Böhme, Jan Vorberger +2
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the the…
Spin-resolved density response of the warm dense electron gas
Tobias Dornheim, Jan Vorberger, Zhandos Moldabekov +1
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for the spin-resolved density response of the uniform electron gas (UEG) at warm dense matter con…
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…
Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
Maximilian Böhme, Zhandos Moldabekov, Jan Vorberger +1
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…
Path Integral Monte Carlo Simulations of liquid He without Fixed Nodes: Structural Properties and Collective Excitations
Tobias Dornheim, Zhandos Moldabekov, Jan Vorberger +1
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of normal liquid He without any nodal constraints. This allows us to study the effects of…
Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarization
Tobias Dornheim, Jan Vorberger, Burkhard Militzer +1
We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization …
Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
Tobias Dornheim, Maximilian Böhme, Burkhard Militzer +1
We present extensive new \textit{ab intio} path integral Monte Carlo results for the momentum distribution function of the uniform electron gas (UEG) in the warm de…
Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
Tobias Dornheim, Michele Invernizzi, Jan Vorberger +1
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description o…
Dynamic properties of the warm dense electron gas: an ab initio path integral Monte Carlo approach
Paul Hamann, Tobias Dornheim, Jan Vorberger +2
There is growing interest in warm dense matter (WDM) -- an exotic state on the border between condensed matter and plasmas. Due to the simultaneous importance of quantum and correl…
Ab initio path integral Monte Carlo simulation of the Uniform Electron Gas in the High Energy Density Regime
Tobias Dornheim, Zhandos Moldabekov, Jan Vorberger +1
The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static densit…
The Strongly Coupled Electron Liquid: ab initio Path Integral Monte Carlo Simulations and Dielectric Theories
Tobias Dornheim, Travis Sjostrom, Shigenori Tanaka +1
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To thi…