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20202026
most citedFirst principles simulations of dense hydrogen

89 citations · 182 across the 12 of their papers we have counts for

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physics.chem-ph2026

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…

physics.chem-ph2025

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…

physics.chem-ph2025

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…

physics.chem-ph2025

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…