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We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
Quantum Monte Carlo methods find fruitful application in large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in a fluctuating one-body field;…
In Monte Carlo simulations with a local update algorithm, the auto-correlation with respect to the topological charge tends to become very long. In the extreme case one can only perform reliable measurements within fixed sectors. We…
A generalized version of the valence-bond Monte Carlo method is used to study ground state properties of the 1+1 dimensional quantum $Q$-state Potts models. For appropriate values of $Q$ these models can be used to describe interacting…
We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…
We present the Monte Carlo with Absorbing Markov Chains (MCAMC) method for extremely long kinetic Monte Carlo simulations. The MCAMC algorithm does not modify the system dynamics. It is extremely useful for models with discrete state spaces…
We study a soliton in an optical lattice holding bosonic atoms quantum mechanically using both an exact numerical solution and quantum Monte Carlo simulations. The computation of the state is combined with an explicit account of the…
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biological damage, the energy loss function, from which cross…
Wave-function Monte Carlo methods are an important tool for simulating quantum systems, but the standard method cannot be used to simulate decoherence in continuously measured systems. Here we present a new Monte Carlo method for such…
Magnetoelectric effects at the atomic scale are demonstrated to afford unique functionality. This is shown explicitly for a quantum corral defined by a wall of magnetic atoms deposited on a metal surface where spin-orbit coupling is…
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…
Monte Carlo simulations are a unique tool to check the response of a detector and to monitor its performance. For a deep-sea neutrino telescope, the variability of the environmental conditions that can affect the behaviour of the data…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
This paper presents a novel approach to estimate the Standard Model backgrounds based on modifying Monte Carlo predictions within their systematic uncertainties. The improved background model is obtained by altering the original predictions…
We propose three physical tests to measure correlations in random numbers used in Monte Carlo simulations. The first test uses autocorrelation times of certain physical quantities when the Ising model is simulated with the Wolff algorithm.…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…
For radiation protection and environmental impact assessment purpose, the radioactivity induced by carbon ion of Heavy Ion Medical Machine (HIMM) was studied. Radionuclides in accelerator component, cooling water and air at target area…
Nuclei will play a prominent role in searches for physics beyond the Standard Model as the active material in experiments. In order to reliably interpret new physics signals, one needs an accurate model of the underlying nuclear dynamics.…
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…