100 citations · 1.3k across the 89 of their papers we have counts for
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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…
Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
Jan Vorberger, Gabriel J. Smith, William Z. Van Benschoten +4
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to…
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…
Reweighting scheme for the calculation of grand-canonical expectation values in quantum Monte Carlo simulations with a fermion sign problem
Paul Hamann, Jan Vorberger, Tobias Dornheim
Ab initio path integral Monte Carlo (PIMC) simulations constitute the gold standard for the estimation of a broad range of equilibrium properties of a host of interacting quantum m…
Re-weighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particles
Tobias Dornheim, Pontus Svensson, Paul Hamann +4
The fermion sign problem constitutes one of the most fundamental obstacles in quantum many-body theory. Recently, it has been suggested to circumvent the sign problem by carrying o…
Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
Pontus Svensson, Fotios Kalkavouras, Uwe Hernandez Acosta +4
We present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system wh…