Results 361 to 370 of about 9,853,002 (405)

GULP: A computer program for the symmetry-adapted simulation of solids

, 1997
Algorithms for the symmetry-adapted energy minimisation of solids using analytical first and second derivatives have been devised and implemented in a new computer program GULP.
J. Gale
semanticscholar   +1 more source

Computer Simulation in Psychiatry

Archives of General Psychiatry, 1966
WITH THE publication in recent years of such important works as Colby's 1 computer simulation of a neurotic process, Bellman's 2 analysis of psychiatric interviewing in terms of decision theory, Feigenbaum's 3 studies of simulation of verbal learning behavior, Gullahorn's 4 models of social behavior, and Newell and Simon's 5 simulation of human thought,
Daniel T. Gianturco, Thomas H. Naylor
openaire   +3 more sources

COMPUTER-SIMULATION OF MOLECULAR-DYNAMICS - METHODOLOGY, APPLICATIONS, AND PERSPECTIVES IN CHEMISTRY

, 1990
During recent decades it has become feasible to simulate the dynamics of molecular systems on a computer. The method of molecular dynamics (MD) solves Newton's equations of motion for a molecular system, which results in trajectories for all atoms in the
W. F. Gunsteren, H. Berendsen
semanticscholar   +1 more source

Understanding molecular simulation: from algorithms to applications

, 1996
Second and revised edition Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science.
Daan Frenkel, B. Smit
semanticscholar   +1 more source

Computer simulations

Proceedings of the 1975 annual conference on - ACM 75, 1975
The use of computer simulations as instructional tools has grown considerably in recent years. With the growing availability of instructional-timesharing, expecially in elementary and secondary schools, the use of instructional computer simulations is likely to expand even more.
openaire   +2 more sources

Computer simulations of photoionization

Zeitschrift für Physik D Atoms, Molecules and Clusters, 1989
The Energy Distribution of Ionizing Transitions (EDIT) for (Cs2O) n clusters has been calculated using the technique of molecular dynamics. Isomerization, thermal atomic motion and the electronic density of states all contribute to the shape of these curves.
B. Wassermann, T. P. Martin
openaire   +2 more sources

Computer simulation of atomic-displacement cascades in solids in the binary-collision approximation

, 1974
A comprehensive computer program has been developed for the simulation of atomic-displacement cascades in a variety of crystalline solids, using the binary-collision approximation to contruct the projectile trajectories. The atomic scattering is governed
M. Robinson, I. Torrens
semanticscholar   +1 more source

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Physical Review B (Condensed Matter), 1994
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact ...
G. Kresse, J. Hafner
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Computer-Simulation Methods

1990
In this chapter we give a condensed introduction to the basic features of computer simulation methods. We particularly review the Monte Carlo method of importance sampling and the principles of molecular dynamics simulations. Some of the systematic effects associated with computer simulations, such as finite-size effects, statistical errors and so on ...
Dieter W. Heermann, Anthony N. Burkitt
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Aspects of Computer Simulation of Liquid-Fueled Combustors

, 1983
An existing ''discrete droplet'' model of liquid sprays has been extended to include a stochastic representation of turbulent dispersion effects.
A. Gosman, E. Ioannides
semanticscholar   +1 more source