16 research outputs found
The Approach to Ergodicity in Monte Carlo Simulations
The approach to the ergodic limit in Monte Carlo simulations is studied using
both analytic and numerical methods. With the help of a stochastic model, a
metric is defined that enables the examination of a simulation in both the
ergodic and non-ergodic regimes. In the non-ergodic regime, the model implies
how the simulation is expected to approach ergodic behavior analytically, and
the analytically inferred decay law of the metric allows the monitoring of the
onset of ergodic behavior. The metric is related to previously defined measures
developed for molecular dynamics simulations, and the metric enables the
comparison of the relative efficiencies of different Monte Carlo schemes.
Applications to Lennard-Jones 13-particle clusters are shown to match the model
for Metropolis, J-walking and parallel tempering based approaches. The relative
efficiencies of these three Monte Carlo approaches are compared, and the decay
law is shown to be useful in determining needed high temperature parameters in
parallel tempering and J-walking studies of atomic clusters.Comment: 17 Pages, 7 Figure
Criticality in confined ionic fluids
A theory of a confined two dimensional electrolyte is presented. The positive
and negative ions, interacting by a potential, are constrained to move on
an interface separating two solvents with dielectric constants and
. It is shown that the Debye-H\"uckel type of theory predicts that
the this 2d Coulomb fluid should undergo a phase separation into a coexisting
liquid (high density) and gas (low density) phases. We argue, however, that the
formation of polymer-like chains of alternating positive and negative ions can
prevent this phase transition from taking place.Comment: RevTex, no figures, in press Phys. Rev.
Multicanonical Multigrid Monte Carlo
To further improve the performance of Monte Carlo simulations of first-order
phase transitions we propose to combine the multicanonical approach with
multigrid techniques. We report tests of this proposition for the
-dimensional field theory in two different situations. First, we
study quantum tunneling for in the continuum limit, and second, we
investigate first-order phase transitions for in the infinite volume
limit. Compared with standard multicanonical simulations we obtain improvement
factors of several resp. of about one order of magnitude.Comment: 12 pages LaTex, 1 PS figure appended. FU-Berlin preprint FUB-HEP 9/9
Low-temperature dynamical simulation of spin-boson systems
The dynamics of spin-boson systems at very low temperatures has been studied
using a real-time path-integral simulation technique which combines a
stochastic Monte Carlo sampling over the quantum fluctuations with an exact
treatment of the quasiclassical degrees of freedoms. To a large degree, this
special technique circumvents the dynamical sign problem and allows the
dynamics to be studied directly up to long real times in a numerically exact
manner. This method has been applied to two important problems: (1) crossover
from nonadiabatic to adiabatic behavior in electron transfer reactions, (2) the
zero-temperature dynamics in the antiferromagnetic Kondo region 1/2<K<1 where K
is Kondo's parameter.Comment: Phys. Rev. B (in press), 28 pages, 6 figure
Molecular Modeling of Nucleic Acid Structure: Electrostatics and Solvation
This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete allâatom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/152997/1/cpnc0709.pd
Molecular Modeling of Nucleic Acid Structure: Setup and Analysis
The last in a set of units by these authors, this unit addresses some important remaining questions about molecular modeling of nucleic acids. It describes how to choose an appropriate molecular mechanics force field; how to set up and equilibrate the system for accurate simulation of a nucleic acid in an explicit solvent by molecular dynamics or Monte Carlo simulation; and how to analyze molecular dynamics trajectories.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/153007/1/cpnc0710.pd