ON THE ROLE OF PARALLEL ARCHITECTURE SUPERCOMPUTERS IN TIME-DEPENDENT APPROACHES TO QUANTUM SCATTERING

被引:12
|
作者
HOFFMAN, DK
SHARAFEDDIN, OA
KOURI, DJ
CARTER, M
NAYAR, N
GUSTAFSON, J
机构
[1] IOWA STATE UNIV SCI & TECHNOL,AMES LAB,AMES,IA 50011
[2] UNIV HOUSTON,DEPT CHEM,HOUSTON,TX 77204
[3] UNIV HOUSTON,DEPT PHYS,HOUSTON,TX 77204
[4] IOWA STATE UNIV SCI & TECHNOL,SCALABLE COMP FACIL,AMES,IA 50011
来源
THEORETICA CHIMICA ACTA | 1991年 / 79卷 / 3-4期
关键词
WAVE PACKETS; INTEGRAL EQUATIONS; PARALLEL COMPUTING;
D O I
10.1007/BF01113698
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Results of our initial study of the use of parallel architecture super-computers in solving time-dependent quantum scattering equations are reported. The specific equations solved are obtained from the time-dependent Lippmann-Schwinger integral equation by means of a quadrature approximation to the time integral. This leads to a modified Cayley transform algorithm in which the primary computational step is a matrix-vector multiplication. Implementation has been carried out both for the MasPar MP-1 and the NCUBE 6400 parallel machines. The codes are written in a modular form that greatly facilitates porting from one machine architecture to another. Both parallel machines prove to be more powerful for this application than the serial architecture VAX 8650. Specific analysis of machine performance is given.
引用
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页码:297 / 311
页数:15
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