相关论文: Quadratic scaling path integral molecular dynamics…
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 to quantum degenerate Fermi systems is severely hampered by…
The exchange antisymmetry between identical fermions gives rise to the well known fermion sign problem, in the form of large cancellation between positive and negative contribution to the partition function, making any simulation methods…
We present a method for performing path integral molecular dynamics (PIMD) simulations for fermions and address its sign problem. PIMD simulations are widely used for studying many-body quantum systems at thermal equilibrium. However, they…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
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 out path integral simulations with a fictitious quantum…
Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate…
Fictitious identical particle thermodynamics has emerged as a powerful tool to overcome the fermion sign problem, enabling highly accurate simulations of one thousand fermions in warm dense matter (T. Dornheim et al., J. Phys. Chem. Lett.…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
We combine the recent $\eta-$ensemble path integral Monte Carlo (PIMC) approach to the free energy [T.~Dornheim \textit{et al.}, \textit{Phys.~Rev.~B} \textbf{111}, L041114 (2025)] with a recent fictitious partition function technique based…
We formulate a path-integral Monte Carlo algorithm for simulating lattice systems consisting of fictitious particles governed by a generalized exchange statistics. This method, initially proposed for continuum systems, introduces a…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
Most recently, path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of identical bosons and fermions by B. Hirshberg et al.. In this work, we demonstrate that PIMD can be developed to calculate…
The ab initio thermodynamic simulation of correlated Fermi systems is of central importance for many applications, such as warm dense matter, electrons in quantum dots, and ultracold atoms. Unfortunately, path integral Monte Carlo (PIMC)…
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…
By generalizing the recently developed path integral molecular dynamics for identical bosons and fermions, we consider the finite-temperature thermodynamic properties of fictitious identical particles with a real parameter $\xi$…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…