Related papers: Path-integral Monte-Carlo simulations for electron…
We introduce the energy-stepping Monte Carlo (ESMC) method, a Markov chain Monte Carlo (MCMC) algorithm based on the conventional dynamical interpretation of the proposal stage but employing an energy-stepping integrator. The…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…
We introduce a Monte Carlo algorithm to efficiently compute transport properties of chaotic dynamical systems. Our method exploits the importance sampling technique that favors trajectories in the tail of the distribution of displacements,…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
In any valid Monte Carlo sampling that realizes microcanonical property we can collect statistics for a transition matrix in energy. This matrix is used to determine the density of states, from which most of the thermodynamical averages can…
We develop a Monte Carlo model to study injection of spin-polarized electrons through a Schottky barrier from a ferromagnetic metal contact into a non-magnetic low-dimensional semiconductor structure. Both mechanisms of thermionic emission…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
In most sampling algorithms, including Hamiltonian Monte Carlo, transition rates between states correspond to the probability of making a transition in a single time step, and are constrained to be less than or equal to 1. We derive a…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
Among many types of quantum entanglement properties, the entanglement spectrum provides more abundant information than other observables. Exact diagonalization and density matrix renormalization group method could handle the system in…
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…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
This article gives a comprehensive review on the recent studies of the double exchange systems using non-perturbative approaches; the dynamical mean-field theory and the Monte Carlo method. Investigations beyond mean-field type treatments…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
The physics of the glass transition and amorphous materials continues to attract the attention of a wide research community after decades of effort. Supercooled liquids and glasses have been studied numerically since the advent of molecular…
Transport through a molecule sandwiched between two metallic electrodes and coupled to a mesoscopic ring that threads a magnetic flux $\phi$ is studied. An analytic approach for the electron transport through the molecular bridge system is…
Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000…
We describe a new Hybrid Monte Carlo (HMC) algorithm for dynamical overlap fermions, which improves the rate of topological index changes by adding an additional (intensive) term to the action for the molecular dynamics part of the…
This study presents a Monte Carlo simulation tool for modeling the transportation processes of thermal electrons in noble liquids, specifically focusing on liquid argon and liquid xenon. The study aims to elucidate the microscopical…