Related papers: Estimating the nuclear level density with the Mont…
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
In this article, we study the application of Multi-Level Monte Carlo (MLMC) approaches to numerical random homogenization. Our objective is to compute the expectation of some functionals of the homogenized coefficients, or of the…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. Free atomic transfer among cells is achieved via the application of the lever rule, where an assigned molar…
Discrete-state, continuous-time Markov models are becoming commonplace in the modelling of biochemical processes. The mathematical formulations that such models lead to are opaque, and, due to their complexity, are often considered…
We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach…
An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the…
A simple formula for the ratio of the number of odd- and even-parity states as a function of temperature is derived. This formula is used to calculate the ratio of level densities of opposite parities as a function of excitation energy. We…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
We describe a general radiative equilibrium and temperature correction procedure for use in Monte Carlo radiation transfer codes with sources of temperature-independent opacity, such as astrophysical dust. The technique utilizes the fact…
We propose a Multi-level Monte Carlo technique to accelerate Monte Carlo sampling for approximation of properties of materials with random defects. The computational efficiency is investigated on test problems given by tight-binding models…
A quantitative understanding of neutrino-nucleus interactions is demanded to achieve precise measurement of neutrino oscillations, and hence the determination of their masses. In addition, next generation detectors will be able to detect…
We perform a calculation of dense and hot nuclear matter where the mean interaction between nucleons is described by in-medium effective fields and where we employ analytical approximations of the Fermi integrals. We generalize a previous…
The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…
Accurate quantum Monte Carlo calculations of ground and low-lying excited states of light p-shell nuclei are now possible for realistic nuclear Hamiltonians that fit nucleon-nucleon scattering data. At present, results for more than 30…
We perform large-scale shell model Monte Carlo (SMMC) calculations for many nuclei in the mass range A=56-65 in the complete pfg_{9/2}d_{5/2} model space using an effective quadrupole-quadrupole+pairing residual interaction. Our…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
Iterative Monte Carlo algorithm has been constructed and tested for quantification of X-ray fluorescence analysis in order to determine the atomic composition of solid materials. The calculation model uses simulation code MCNP6 that…