6 papers · 1 filter
Using Diffusion Models to Estimate Uncertainties in Analytic Continuation
Sagi Meir, Daniel Freedman, Barak Hirshberg
Inverse problems are ubiquitous in physics, chemistry, and engineering, arising when reconstructing hidden quantities from indirect measurements. A key example is the analytic cont…
Combining Harmonic Sampling with the Worm Algorithm to Improve the Efficiency of Path Integral Monte Carlo
Sourav Karmakar, Sutirtha Paul, Adrian Del Maestro +1
We propose an improved Path Integral Monte Carlo (PIMC) algorithm called Harmonic PIMC (H-PIMC) and its generalization, Mixed PIMC (M-PIMC). PIMC is a powerful tool for studying qu…
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…
Quadratic Scaling Bosonic Path Integral Molecular Dynamics
Yotam M. Y. Feldman, Barak Hirshberg
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integr…
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…
Metadynamics of paths
Davide Mandelli, Barak Hirshberg, Michele Parrinello
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstr…