Related papers: Simulating rotationally inelastic collisions using…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
We propose a sampling-based framework for finite-horizon trajectory and policy optimization under differentiable dynamics by casting controller design as inference. Specifically, we minimize a KL-regularized expected trajectory cost, which…
To predict the complex chemical evolution in multicomponent alloys, it is highly desirable to have accurate atomistic simulation methods capable of reaching sufficiently large spatial and temporal scales. In this work, we advance the…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necessitates the use of the fixed-node approximation and trial…
Using the ab initio computed Potential Energy Surface (PES) for the electronic interaction of the MgH$^+$ ($^1\Sigma$) ion with the He($^1$S) atom, we calculate the relevant state-changing rotationally inelastic collision cross sections…
We present a new framework for radiation hydrodynamics simulations. Gas dynamics is modelled by the Smoothed Particle Hydrodynamics (SPH) method, whereas radiation transfer is simulated via a time-dependent Monte-Carlo approach that traces…
DL_MONTE is an open source, general-purpose software package for performing Monte Carlo simulations. It includes a wide variety of force fields and MC techniques, and thus is applicable to a broad range of problems in molecular simulation.…
Buffer gas cooling, one of the most relevant direct cooling techniques for cooling molecules, relies on dissipating the energy of the molecule via collisions with a buffer gas. The cooling efficiency hinges on the molecule-atom scattering…
Monte Carlo approaches are a powerful tool in collider physics as they allow to make theory-data comparison on complex multi-particle observables, otherwise difficult for perturbative calculations. In heavy-ion collisions, there is a…
We introduce a `virtual-move' Monte Carlo (VMMC) algorithm for systems of pairwise-interacting particles. This algorithm facilitates the simulation of particles possessing attractions of short range and arbitrary strength and geometry, an…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
The Quantum Monte Carlo simulation of the two-dimensional Emery model of the CuO2 plane of hight Tc superconductors were performed. The method based on the direct-space proposed by Suzuki and Hirsch was used. Contrary to the method based on…
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
Self-learning hybrid Monte Carlo (SLHMC) is a first-principles simulation that allows for exact ensemble generation on potential energy surfaces based on density functional theory. The statistical sampling can be accelerated with the…
In recent years the Swap Monte Carlo algorithm has led to remarkable progress in equilibrating supercooled model liquids at low temperatures. Applications have so far been limited to systems composed of spherical particles, however, whereas…
The configuration-interaction shell model approach provides an attractive framework for the calculation of nuclear level densities in the presence of correlations, but the large dimensionality of the model space has hindered its application…
Numerical MHD simulations play increasingly important role for understanding mechanisms of stellar magnetism. We present simulations of convection and dynamos in density-stratified rotating spherical fluid shells. We employ a new 3D…