Related papers: Development of Path Integral Monte Carlo Simulatio…

We study the nodal properties of many-body eigenstates of stationary Schr\"odinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a…

We present a hybrid Volume-of-Fluid (VoF) Phase-Field method for general soluble surfactant-laden interfacial flows. The scheme retains the VoF method for interface tracking and momentum solution, while a diffused Phase-Field serves as a…

We present a study of the principal deuterium Hugoniot for pressures up to $150$ GPa, using Machine Learning potentials (MLPs) trained with Quantum Monte Carlo (QMC) energies, forces and pressures. In particular, we adopted a recently…

Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…

A Path Integral Monte Carlo method is used to investigate the thermodynamics of nuclear like systems. Systems composed of bosons or fermions interracting via a Lennard-Jones potential with periodic boundary conditions were simulated and the…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed…

We present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between particles exactly but within the numerical accuracy. We…

We present in detail a formulation of the shell model as a path integral and Monte Carlo techniques for its evaluation. The formulation, which linearizes the two-body interaction by an auxiliary field, is quite general, both in the form of…

A first-order phase transition separating the smooth phase from the crumpled one is found in a fixed connectivity surface model defined on a disk. The Hamiltonian contains the Gaussian term and an intrinsic curvature term.

We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…

We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…

We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…

We present a new Monte Carlo method for obtaining solutions of the Boltzmann equation for describing phonon transport in micro and nanoscale devices. The proposed method can resolve arbitrarily small signals (e.g. temperature differences)…

Direct fermionic path-integral Monte-Carlo simulations of strongly coupled hydrogen are presented. Our results show evidence for the hypothetical plasma phase transition. Its most remarkable manifestation is the appearance of metallic…

We present a lattice field theory of spins coupled to Dirac fermions, as a model for the doped copper oxide compounds. Both the fermionic and spin degrees of freedom are treated dynamically. The influence of the charge carriers on the…

We present extensive new \textit{ab intio} path integral Monte Carlo results for the momentum distribution function $n(\mathbf{k})$ of the uniform electron gas (UEG) in the warm dense matter (WDM) regime over a broad range of densities and…

We design and implement HPMC, a scalable hard particle Monte Carlo simulation toolkit, and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs and many GPUs using domain decomposition. We employ BVH trees…

A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to…