Related papers: From diffusion experiments to mean-field theory si…
This study presents a Monte Carlo simulation tool for modeling the transportation processes of thermal electrons in noble liquids, specifically focusing on liquid argon and liquid xenon. The study aims to elucidate the microscopical…
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of…
The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are the concept of quasi-equilibrium states, a definition of…
We discuss the experimental photoemission and inverse photoemission of early transition metal oxides, in the light of the dynamical mean field theory of correlated electrons which becomes exact in the limit of infinite dimensions. We argue…
Dynamical mean-field approximations are performed to study the phase transition of a pair contact process with diffusion in different spatial dimensions. The level of approximation is extended up to 18-site clusters for the one-dimensional…
We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo…
The propagation of uncertainties in reaction cross sections and rates of neutron-, proton-, and $\alpha$-induced reactions into the final isotopic abundances obtained in nucleosynthesis models is an important issue in studies of…
We present a general interpolation theory for the phenomenological effects of thermal fluctuations in superconductors. Fluctuations are described by a simple gauge invariant extension of the gaussian effective potential for the…
We investigate the theoretical properties of general diffusion (interpolation) paths and their Langevin Monte Carlo implementation, referred to as diffusion annealed Langevin Monte Carlo (DALMC), under weak conditions on the data…
Fluctuations in conjugate thermodynamic variables are studied using the cross-correlation function. A new procedure is given enabling the derivation of fluctuation formulas for a system in equilibrium. Specifically, the cross-correlation…
Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
The study of the properties of glass-forming liquids is difficult for many reasons. Analytic solutions of mean field models are usually available only for systems embedded in a space with an unphysically high number of spatial dimensions;…
The relationship between the mean-field approximations in various interacting models of statistical physics and measures of classical and quantum correlations is explored. We present a method that allows us to bound the total amount of…
Importance sampling is a widely used technique to reduce the variance of a Monte Carlo estimator by an appropriate change of measure. In this work, we study importance sam- pling in the framework of diffusion process and consider the change…
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at…
Correlated electrons in a binary alloy $A_{x}B_{1-x}$ are investigated within the Hubbard model and dynamical mean--field theory (DMFT). The random energies $\epsilon_{i}$ have a bimodal probability distribution and an energy separation…
We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple…