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We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…
We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…
Using Path Integral Monte Carlo we calculate exchange frequencies in bulk hcp 4He as atoms undergo ring exchange. We fit the frequencies to a lattice model and examine whether such atoms could become a supersolid, that is have a…
We present a numerical method to simulate the dynamics of continuous-variable quantum many-body systems. Our approach is based on custom neural-network many-body quantum states. We focus on dynamics of two-dimensional quantum rotors and…
We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow…
We present a quantum Monte Carlo study of the structure and energetics of silver doped helium clusters AgHe$_n$ for $n$ up to 100. Our simulations show the first solvation shell of the Ag atom to be composed by roughly 20 He atoms, and to…
We present a method which extends Monte Carlo studies to situations that require a large dynamic range in particle number. The underlying idea is that, in order to calculate the collisional evolution of a system, some particle interactions…
Superfluid 4He, the first superfluid ever discovered, is in some ways the least well understood. Unlike 3He superfluid, or the variety of Bose-Einstein condensates of ultracold gases, superfluid 4He is a very dense liquid of strongly…
The microscopic description of collectivity in heavy nuclei in the framework of the configuration-interaction shell model has been a major challenge. The size of the model space required for the description of heavy nuclei prohibits the use…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
Variational Monte Carlo and Green's function Monte Carlo are powerful tools for calculations of properties of light nuclei using realistic two-nucleon and three-nucleon potentials. Recently the GFMC method has been extended to multiple…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
High-quality excitation generators are crucial to the effectiveness of Coupled cluster Monte Carlo (CCMC) and full configuration interaction Quantum Monte Carlo (FCIQMC) calculations. The heat bath sampling of Holmes et al. [A. A. Holmes,…
The classical integral cross sections of large superfluid 4He_N droplets and the number of atoms in the droplets (N=10^3-10^4) have been measured in molecular beam scattering experiments. These measurements are found to be in good agreement…
Decoherent quantum equations of motion are derived that yield the trajectory of an open quantum system. The viscosity of superfluid Lennard-Jones helium-4 is obtained with a quantum stochastic molecular dynamics algorithm. The momentum…
The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
The Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small…