11 papers
Reconciling chemical models of X-ray Thomson Scattering with the Bethe -sum rule
Maximilian P. Böhme, Maximilian P. Böhme, Paul Hamann +10
The paper extends the Chihara decomposition used in X‑ray Thomson scattering diagnostics to include explicit bound‑bound transitions and an exact bound‑free treatment, ensuring com…
Modeling partially-ionized dense plasma using wavepacket molecular dynamics
Daniel Plummer, Pontus Svensson, Wiktor Jasniak +3
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes…
Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response
Pontus Svensson, Thomas Chuna, Jan Vorberger +5
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the pr…
Generalized density functional theory framework for the non-linear density response of quantum many-body systems
Zhandos A. Moldabekov, Cheng Ma, Xuecheng Shao +5
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum man…
A statistical theory of electronic degrees of freedom in wave packet molecular dynamics
Daniel Plummer, Pontus Svensson, Wiktor Jasniak +3
We derive statistical distributions for the degrees of freedom in wave packet molecular dynamics models. Specifically, a theory is developed for the width distributions of Gaussian…
Taylor series perspective on ab initio path integral Monte Carlo simulations with Fermi-Dirac statistics
Tobias Dornheim, Alexander Benedix Robles, Paul Hamann +6
The fermion sign problem constitutes a fundamental computational bottleneck across a plethora of research fields in physics, quantum chemistry and related disciplines. Recently, it…