Related papers: Construction of Simulation Wavefunctions for Aqueo…

We propose a new variational Monte Carlo (VMC) method with an energy variance extrapolation for large-scale shell-model calculations. This variational Monte Carlo is a stochastic optimization method with a projected correlated condensed…

A method for Monte Carlo simulation of 2D spin-polarized electron transport in III-V semiconductor heterojunction FETs is presented. In the simulation, the dynamics of the electrons in coordinate and momentum space is treated…

We investigate the accuracy of trial wave function for quantum Monte Carlo based on pfaffian functional form with singlet and triplet pairing. Using a set of first row atoms and molecules we find that these wave functions provide very…

Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…

Voltage-gated ion channels are key molecules for the generation and propagation of electrical signals in excitable cell membranes. The voltage-dependent switching of these channels between conducting and nonconducting states is a major…

Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…

We propose a class of variational Gaussian wavefunctions to describe Fr\"ohlich polarons at finite momenta. Our wavefunctions give polaron energies that are in excellent agreement with the existing Monte Carlo results for a broad range of…

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…

We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a…

Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…

We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a…

In two-dimensional random waves, phase singularities are point-like dislocations with a behavior reminiscent of interacting particles. This -- qualitative -- consideration, stems from the spatial arrangement of these entities, which finds…

We develop a new projected wave function approach which is based on projection operators in the form of matrix-product operators (MPOs). Our approach allows to variationally improve the short range entanglement of a given trial wave…

Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly…

Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and pair-correlated five-quark…

Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…

Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``$1 \over 2$-Ne") atoms. A general form of trial function is developed for which…

The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of…

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…