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Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT)…
Non-destructive determination of lithium distribution in a working battery is key for addressing both efficiency and safety issues. Although various techniques have been developed to map the lithium distribution in electrodes, these methods…
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The…
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
Measurements at hadron colliders rely on large scale quantum chromodynamics (QCD) Monte Carlo (MC) production for interpretation of the data. MC simulations allow testing Standard Model (SM) with more accurate and precise calculations to…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
We propose and benchmark a Gross-Pitaevskii-like equation for two-component Bose mixtures with competing interactions in 1D. Our approach follows the density-functional theory with the energy functional based on the exact Quantum Monte…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole…
High-energy physics simulations traditionally rely on classical Monte Carlo methods to model complex particle interactions, often incurring significant computational costs. In this paper, we introduce a novel quantum-enhanced simulation…
We study quasi-Monte Carlo (QMC) integration over the multi-dimensional unit cube in several weighted function spaces with different smoothness classes. We consider approximating the integral of a function by the median of several integral…
We report an essential improvement of the plain Fourier Monte Carlo algorithm that promises to be a powerful tool for investigating critical behavior in a large class of lattice models, in particular those containing microscopic or…
The strong coupling limit ($\beta_{gauge}=0$) of lattice QCD with staggered fermions enjoys the same non-perturbative properties as continuum QCD, namely confinement and chiral symmetry breaking. In contrast to the situation at weak…
In this paper we present a rigorous cost and error analysis of a multilevel estimator based on randomly shifted Quasi-Monte Carlo (QMC) lattice rules for lognormal diffusion problems. These problems are motivated by uncertainty…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow…
The purpose of this study is to provide data for the primitive model of the electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant $\epsilon=…