Related papers: Monte Carlo simulation for statistical mechanics m…
In these lectures we describe the use of Monte Carlo simulations in understanding the role of tunneling events, instantons, in a quantum mechanical toy model. We study, in particular, a variety of methods that have been used in the QCD…
Monte Carlo sampling of any system may be analyzed in terms of an associated glass model -- a variant of the Random Energy Model -- with, whenever there is a sign problem, complex fields. This model has three types of phases (liquid, frozen…
Markov chain Monte Carlo is a widely-used technique for generating a dependent sequence of samples from complex distributions. Conventionally, these methods require a source of independent random variates. Most implementations use…
Reaction networks are often used to model interacting species in fields such as biochemistry and ecology. When the counts of the species are sufficiently large, the dynamics of their concentrations are typically modeled via a system of…
For ion channel gating, the appearance of two distinct conformational states and the discrete transitions between them is essential, and therefore of crucial importance to all living organisms. We show that the physical interplay between…
This paper presents in-depth analysis of the excitable membranes of a biological system. We rigorously prove from the Chay neuron model that the state dependent voltage-sensitive potassium ion-channel and calcium sensitive potassium…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…
We report on Monte Carlo studies of the kinetic exchange model for (III,Mn)V ferromagnetic semiconductors in which S=5/2 local moments, representing Mn^{2+} ions, are exchange coupled to band electrons. We treat the Mn^{2+}$ spin…
Mechanosensitive channels are ion channels activated by membrane tension. We investigate the influence of bacterial mechanosensitive channels spatial distribution on activation (gating). Based on elastic short-range interactions we map this…
A scheme for separating the high- and low-frequency molecular dynamics modes in Hybrid Monte Carlo (HMC) simulations of gauge theories with dynamical fermions is presented. The algorithm is tested in the Schwinger model with Wilson…
We present a kinetic Monte Carlo method for simulating chemical transformations specified by reaction rules, which can be viewed as generators of chemical reactions, or equivalently, definitions of reaction classes. A rule identifies the…
In this paper we investigate warm electron injection in a double gate SONOS memory by means of 2D full-band Monte Carlo simulations of the Boltzmann Transport Equation (BTE). Electrons are accelerated in the channel by a drain-to-source…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used 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…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
A kinetic Ising model is analyzed where spin variables correspond to lattice cells with mobile or immobile particles. Introducing additional restrictions for the flip processes according to the n-spin facilitated kinetic Ising model and…
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…
Kinetic Monte Carlo (KMC) simulations are a powerful tool to study the dynamics of charge carriers in organic photovoltaics. However, the key characteristic of any photovoltaic device, its current-voltage ($J$-$V$) curve under solar…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…