Related papers: Path-integral Monte-Carlo simulations for electron…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
The relevance of the electronic swap in the stopping process of proton by hydrogen is investigated. To this end, the Classical Trajectory Monte-Carlo method is used to calculate the k-stopping cross-section, i.e. the stopping cross-section…
We present a formalism of the transition matrix Monte Carlo method. A stochastic matrix in the space of energy can be estimated from Monte Carlo simulation. This matrix is used to compute the density of states, as well as to construct…
The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties across thin film heterostructures. We study a thin InGaAsP barrier layer sandwiched between two InGaAs contact layers, when the barrier…
We propose an efficient Monte Carlo algorithm for simulating a ``hardly-relaxing" system, in which many replicas with different temperatures are simultaneously simulated and a virtual process exchanging configurations of these replica is…
We introduce an inferential framework for a wide class of semi-linear stochastic differential equations (SDEs). Recent work has shown that numerical splitting schemes can preserve critical properties of such types of SDEs, give rise to…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
The explicit expressions for a nonresonant tunneling current mediated by the bridging units of the molecular wire embedded between the metallic electrodes, are derived. The specific regimes of the charge transmission controlled by…
We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling.…
The swap Monte Carlo algorithm combines the translational motion with the exchange of particle species, and is unprecedentedly efficient for some models of glass former. In order to clarify the physics underlying this acceleration, we study…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
We have developed an efficient Monte Carlo algorithm, which accelerates slow Monte Carlo dynamics in quasi-one-dimensional Ising spin systems. The loop algorithm of the quantum Monte Carlo method is applied to the classical spin models with…
Monte Carlo particle transport codes are well established on classical hardware and are considered as the reference tool for nuclear applications. In a growing number of domains, the design of algorithms is progressively shifting towards…
We argue that one can associate a pseudo-time with sequences of configurations generated in the course of classical Monte Carlo simulations for a single-minimum bound state, if the sampling is optimal. Hereby the sampling rates can be,…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…
An approximate treatment of exchange in finite-temperature path integral Monte Carlo simulations for fermions has been proposed. In this method, some of the fine details of density matrix due to permutations have been smoothed over or…
To account for the interference effects of the Coulomb and exchange interactions of electrons a new path integral representation of the density matrix has been developed in the canonical ensemble at finite temperatures. The developed…
We study the electron-electron interaction effects on topological phase transitions by the ab-initio quantum Monte Carlo simulation. We analyze two-dimensional class A topological insulators and three-dimensional Weyl semimetals with the…
Increasing shares of fluctuating renewable energy sources induce higher and higher power flow variability at the transmission level. The question arises as to what extent existing networks can absorb additional fluctuating power injection…