@conference { ISI:A1995BD63T00013,
	title = {CLASSICAL AND QUANTUM MOLECULAR-DYNAMICS SIMULATION ON DISTRIBUTED-MEMORY MASSIVELY-PARALLEL COMPUTERS},
	booktitle = {PARALLEL COMPUTING IN COMPUTATIONAL CHEMISTRY},
	series = {ACS SYMPOSIUM SERIES},
	volume = {592},
	year = {1995},
	note = {Symposium on Parallel Computing in Computational Chemistry, at the 207th National Meeting of the American-Chemical-Society, SAN DIEGO, CA, MAR 13-17, 1994},
	pages = {186-201},
	publisher = {Amer Chem Soc, Div Comp Chem},
	organization = {Amer Chem Soc, Div Comp Chem},
	abstract = {The implementations of classical and quantum molecular dynamics simulations on distributed-memory massively parallel computers are presented. First, we discuss the implementation of large-scale classical molecular dynamics (MD) simulations on SIMD architecture parallel computers, and in particular, on the family of MasPar distributed-memory data parallel computers. We describe methods of mapping the problem onto the Processing Elements (PE{\textquoteright}s) of the SIMD architecture, and assess the performance of each strategy. The detailed implementations of this data parallel construct are illustrated for two case studies: classical MD simulation of a two-dimensional lattice and the photodissociation mechanisms of a diatomic iodine impurity in a three-dimensional argon lattice. We also present a study of quantum dynamics using the Time-Dependent Self-Consistent Field (TDSCF) method. These calculations demonstrate the potential of using massively parallel computers in MD simulations of thermodynamic properties and chemical reaction dynamics in condensed phases.},
	isbn = {0-8412-3166-4},
	issn = {0097-6156},
	author = {Li, Z. M. and Gerber, R. B. and Martens, C. C.},
	editor = {Mattson, T. G.}
}
