DYNAMIC BASIS-SETS FOR ALGEBRAIC VARIATIONAL CALCULATIONS IN QUANTUM-MECHANICAL SCATTERING-THEORY

被引:56
|
作者
SUN, Y
KOURI, DJ
TRUHLAR, DG
SCHWENKE, DW
机构
[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
[2] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
[3] UNIV HOUSTON, DEPT PHYS, HOUSTON, TX 77204 USA
[4] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA
来源
PHYSICAL REVIEW A | 1990年 / 41卷 / 09期
关键词
D O I
10.1103/PhysRevA.41.4857
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We propose new basis sets for linear algebraic variational calculations of transition amplitudes for quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessingers stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained even for basis sets with the majority of the members independent of energy. © 1990 The American Physical Society.
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页码:4857 / 4862
页数:6
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