Search

Proposes a method which uses centroid molecular dynamics (CMD) real-time data in conjunction with the imaginary-time data generated using path integral Monte Carlo simulations. Improvements achieved by including short-time CMD data; Exhibition of how maximum entropy method is used to extract accurate dynamic information from short-time CMD data.

Investigates the accuracy of the recently proposed centroid molecular dynamics (CMD) method in the presence of highly anharmonic steep short range repulsive potentials in real time quantum correlation. Comparison of CMD simulation results with exact quantum results; Range of accuracy.

Reports on the combination of multicanonical sampling and jump walking methods to provide an effective means of overcoming quasiergodicity in Monte Carlo simulations. Infrequent storage of configurations generated during a long multicanonical sampling; Systems used to compare multicanonical jump walking with regular jump walking and straight multicanonical ensemble sampling.

Reports on the path-integral diffusion Monte Carlo (PI-DMC) method to calculate ground state position dependent observables in quantum many-body systems. Ground state observables and imaginary time path integral Monte Carlo; Staging of an uneven polymer chain; One-dimensional harmonic oscillator.

Extends the cage correlation function method for calculating the hopping rate in Zwanzig's model of self-diffusion in liquids to liquids composed of polyatomic molecules. Vibrational density of states of inherent structures in liquids; Calculation of diffusion constants.

Describes a polarizable force field for peptides, using all-atom nonelectrostatic terms and electrostatics based on a fluctuating charge model. Analysis of the fitting procedure and specific techniques to obtain a specific and accurate model; Many-body effects accurately produced by the model.

Evaluates a Monte Carlo algorithm for the sampling of the protein conformation space called Smart-Walking method. Relation of the method to the J-Walking method; Conformational equilibrium of proteins; Ergodic measures used to study the ergodicity of the sampling; Application results on random potential surfaces and protein systems.

Focuses on the problem of calculating the electronic absorption spectrum of a chromophore with intramolecular degrees of freedom coupled to a condensed phase environment. Use of imaginary-time path integral Monte Carlo techniques; Alternative analytic continuation methods considered; Expression for the electronic absorption spectrum.

Describes a method for estimating the hopping rate for Zwanzig's model of self-diffusion in liquids on rough potential energy surfaces. Introduction of the cage correlation function; Results from a set of simulations on Lennard-Jones particles; Analytic model for the diffusion constant; Breakdown of Zwanzig's hopping mechanism.

Discusses the development of a theory for relating quantum and classical time correlation functions in the context of vibrational energy relaxation. Assumed characteristics of the classical system; Proposed approximation quantum correction; Estimation of the vibrational relaxation time by a fully classical theory than by a mixed quantum-classical theory.

Examines the molecular dynamics influencing the effect of pressure on hydrogen bonding in glycerol ethers. Degree of hydrogen bonding increases with increasing pressure; Discussion of the relevance of the fragility of glycerol increases.

Analyzes the pathological behavior of the imaginary-time discretized path integral for systems interacting through Coulomb potentials and/or bounded by hard walls. Construction of an effective potential that depends on Trotter number; Treatment of Coulombic potentials by means of Monte Carlo at low Trotter numbers.

Describes catalytic tempering (CAT), a novel Monte Carlo algorithm for the sampling of the Boltzmann distribution of configurations of systems with rough energy landscapes. Features and applications of CAT; Capability of improving rate of convergence of Monte Carlo sampling in model systems and eliminate quasi-ergodic behavior found in samples of rough energy landscapes.

Opinion. Examines hydrophobic interaction from the properties of neat liquid water. Prediction of free energies of the hydrophobic hydration; Solubility of inert gases in water; Understanding the essential features of hydrophobicity; Structure and thermodynamics of the hydrophobic interaction.