Related papers: Monte Carlo Methods for Equilibrium and Nonequilib…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
The detailed atomistic modeling of electrochemically deposited metal monolayers is challenging due to the complex structure of the metal-solution interface and the critical effects of surface elec- trification during electrode polarization.…
The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface…
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…
We study the static and dynamic properties of bromine electrosorption onto single-crystal silver (100) electrodes by Monte Carlo simulation. At room temperature the system displays a second-order phase transition between a low-coverage…
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…
We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike…
Algorithms to determine transition probabilities in Monte Carlo simulations are tested using a system of classical particles with effective interactions which reproduce Bose-Einstein statistics. The system is appropriate for testing…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
This article describes Monte-Carlo algorithms for charged systems using constrained updates for the electric field. The method is generalized to treat inhomogeneous dielectric media, electrolytes via the Poisson-Boltzmann equation and…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
We investigate the scaling of the interfacial adsorption of the two-dimensional Blume-Capel model using Monte Carlo simulations. In particular, we study the finite-size scaling behavior of the interfacial adsorption of the pure model at…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
We report ground-state calculations and Monte Carlo simulations for a lattice-gas model of the underpotential deposition of copper on Au(111) in sulfate-containing electrolytes. In a potential range of approximately 100$\sim$150 mV, this…
A two-dimensional lattice hard-core boson system with a small fraction of bosonic or fermionic impurity particles is studied. The impurities have the same hopping and interactions as the dominant bosons and their effects are solely due to…
In this paper we introduce momentum-resolved metal Boltzmann-Bloch equations (MBBE) for the combined description of electronic intra- and interband processes in noble metals. This microscopic framework incorporates a full treatment of…
We generalize the recently developed diagrammatic Monte Carlo techniques for quantum impurity models from an imaginary time to a Keldysh formalism suitable for real-time and nonequilibrium calculations. Both weak-coupling and…
Monte Carlo simulations are used to study the non-uniform equilibrium charge distribution along a single annealed polyelectrolyte chain under theta-solvent conditions and with added salt. Within a range of the order of the Debye length…