60 research outputs found
Elastic Constants of Quantum Solids by Path Integral Simulations
Two methods are proposed to evaluate the second-order elastic constants of
quantum mechanically treated solids. One method is based on path-integral
simulations in the (NVT) ensemble using an estimator for elastic constants. The
other method is based on simulations in the (NpT) ensemble exploiting the
relationship between strain fluctuations and elastic constants. The strengths
and weaknesses of the methods are discussed thoroughly. We show how one can
reduce statistical and systematic errors associated with so-called primitive
estimators. The methods are then applied to solid argon at atmospheric
pressures and solid helium 3 (hcp, fcc, and bcc) under varying pressures. Good
agreement with available experimental data on elastic constants is found for
helium 3. Predictions are made for the thermal expectation value of the kinetic
energy of solid helium 3.Comment: 9 pages doublecolumn, 6 figures, submitted to PR
Molecular Dynamics Simulations
A tutorial introduction to the technique of Molecular Dynamics (MD) is given,
and some characteristic examples of applications are described. The purpose and
scope of these simulations and the relation to other simulation methods is
discussed, and the basic MD algorithms are described. The sampling of intensive
variables (temperature T, pressure p) in runs carried out in the microcanonical
(NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as
well as the realization of other ensembles (e.g. the NVT ensemble). For a
typical application example, molten SiO2, the estimation of various transport
coefficients (self-diffusion constants, viscosity, thermal conductivity) is
discussed. As an example of Non-Equilibrium Molecular Dynamics (NEMD), a study
of a glass-forming polymer melt under shear is mentioned.Comment: 38 pages, 11 figures, to appear in J. Phys.: Condens. Matte
A Radiosity Approach for the Simulation of Daylight
In this paper, an extension to the radiosity method, for the simulation of daylight, is presented. The sky hemisphere around the scene is subdivided into a set of sky patches. By defining a location on the earth, a time of day and the weather conditions (e.g., clear sky, overcast, partly cloudy) a sky model (e.g., CIE or Perez) is applied to compute the radiosity values for each sky patch. In a radiosity preprocess, the sky patches are regarded as shooting patches and are treated first. By storing the form factors within this preprocess, all parameters of the sky model can be modified and updated very quickly. Thus, a designer can see the lighting variation throughout a typical day by calling the costly form factor computation only once
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