Topic
Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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TL;DR: Isothermal-isobaric Monte Carlo computer experiments on melting in a two-dimensional Lennard-Jones system indicate that the transition is first order, in contrast to the two-stage, second-order melting behavior suggested as a possibility by Halperin and Nelson as discussed by the authors.
Abstract: Isothermal-isobaric Monte Carlo computer experiments on melting in a two-dimensional Lennard-Jones system indicate that the transition is first order, in contrast to the two-stage, second-order melting behavior suggested as a possibility by Halperin and Nelson
81 citations
TL;DR: It is shown how the blocking temperature obtained in the simulations can be converted into the corresponding experimentally measurable blocking temperature by using this difference in the observation times, a new method to compare Monte Carlo simulation results with experiments, such as recent ones on fcc Co particles.
Abstract: We develop and carry out Monte Carlo simulations for an ensemble of superparamagnetic particles uniformly distributed in a nonmagnetic matrix. We find the magnetization below the blocking temperature TB when it shows hysteresis and above TB in the superparamagnetic region. We determine the blocking temperature for a set of anisotropy strengths from the magnetization and the susceptibility of the particles. A fixed number of Monte Carlo steps with a constrained acceptance rate is shown to be equivalent to an observation time in the simulations that is much shorter than experimental observation times. We show how the blocking temperature obtained in the simulations can be converted into the corresponding experimentally measurable blocking temperature by using this difference in the observation times. This provides a new method to compare Monte Carlo simulation results with experiments, such as recent ones on fcc Co particles.
81 citations
TL;DR: It is found that confinement-driven stabilization is not only dependent on protein size and cage radius, but also on the specific topology, and the choice of the confining potential is shown to have an effect on the observed stabilization and the scaling behavior of the stabilization with respect to the cage size.
81 citations
TL;DR: In this paper, the utility of deterministic nonstationary models of charge transport in GaAs is studied, including energy and momentum conserving, energy conserving and electron-temperature formulations.
Abstract: A study of the utility of deterministic nonstationary models of charge transport in GaAs is presented. The models considered include energy and momentum conserving, energy conserving, and electron-temperature formulations. Predictions of the models are compared with results calculated using a more detailed Monte Carlo-based scattering-process-level simulation. The basis of the comparison is calculated trajectories in velocity-energy-field space for a range of time-dependent electric field forcing functions. All the nonstationary transport models considered are found to be in reasonable agreement with Monte Carlo results for all but the most extreme circumstances considered and to be greatly superior to the drift-diffusion approximation. Strengths, weaknesses, and applicability of individual models are discussed. >
80 citations
TL;DR: In this article, the self-energy and vertex function of the Anderson impurity model was measured using higher-order correlation functions related to the quantities being sought through the equation of motion.
Abstract: We propose efficient measurement procedures for the self-energy and vertex function of the Anderson impurity model within the hybridization expansion continuous-time quantum Monte Carlo algorithm. The method is based on the measurement of higher-order correlation functions related to the quantities being sought through the equation of motion, a technique previously introduced in the numerical renormalization-group context. For the case of interactions of density-density type, the additional correlators can be obtained at essentially no additional computational cost. In combination with a recently introduced method for filtering the Monte Carlo noise using a representation in terms of orthogonal polynomials, we obtain data with unprecedented accuracy. This leads to an enhanced stability in analytical continuations of the self-energy or in two-particle-based theories such as the dual fermion approach. As an illustration of the method we reexamine the previously reported spin-freezing and high-spin to low-spin transitions in a two-orbital model with density-density interactions. In both cases, the vertex function undergoes significant changes, which suggests significant corrections to the dynamical mean-field solutions in dual fermion calculations.
80 citations