Related papers: Path-integral Monte-Carlo simulations for electron…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
We present extensive \textit{ab initio} path integral Monte Carlo (PIMC) simulations of two-dimensional quantum dipole systems in a harmonic confinement, taking into account both Bose- and Fermi-statistics. This allows us to study the…
Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models. The transport of the particles is viewed…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
We study the multi-dimensional radiative transfer phenomena using the ISMC scheme, in both gray and multi-frequency problems. Implicit Monte-Carlo (IMC) schemes have been in use for five decades. The basic algorithm yields teleportation…
Time-dependent currents in molecular junctions can be caused by structural fluctuations or interaction with external fields. In this publication, we demonstrate how the hierarchical quantum master equation approach can be used to study…
Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate…
We propose an improved Path Integral Monte Carlo (PIMC) algorithm called Harmonic PIMC (H-PIMC) and its generalization, Mixed PIMC (M-PIMC). PIMC is a powerful tool for studying quantum condensed phases. However, it often suffers from a low…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…
We present a theory of tunneling and resonant transitions in one-dimensional molecular systems which is based on Green's function theory of electron sub-barrier scattering off the structural units (or functional groups) of a molecular…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…
Using molecular dynamics simulation, we investigate transport properties of a classical two-dimensional electron system confined in a microchannel with a narrow constriction. As a function of the confinement strength of the constriction,…
The increasing interest in environmentally friendly gas mixtures for gaseous particle detectors, especially tetrafluoropropene-based gas mixtures for Resistive Plate Chambers (RPCs), has prompted the need for simulating electron transport…
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
The theoretical development of quasi-Monte Carlo (QMC) methods for uncertainty quantification of partial differential equations (PDEs) is typically centered around simplified model problems such as elliptic PDEs subject to homogeneous zero…