Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

Tzvetelin Iordanov; Salomon R. Billeter; Simon P. Webb; Sharon Hammes-Schiffer

doi:10.1016/S0009-2614(01)00298-6

Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

Tzvetelin Iordanov, Salomon R. Billeter, Simon P. Webb, Sharon Hammes-Schiffer

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

A partial multidimensional grid generation method for the efficient calculation of nuclear wavefunctions is presented. This method substantially decreases the number of potential energy calculations by avoiding this calculation for grid points with high potential energy. The application of this method to the calculation of three-dimensional hydrogen nuclear wavefunctions for hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation method is nearly as accurate as and significantly faster than the standard full grid method.

Original language	English (US)
Pages (from-to)	389-397
Number of pages	9
Journal	Chemical Physics Letters
Volume	338
Issue number	4-6
DOIs	https://doi.org/10.1016/S0009-2614(01)00298-6
State	Published - Apr 27 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(01)00298-6

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title = "Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions",

abstract = "A partial multidimensional grid generation method for the efficient calculation of nuclear wavefunctions is presented. This method substantially decreases the number of potential energy calculations by avoiding this calculation for grid points with high potential energy. The application of this method to the calculation of three-dimensional hydrogen nuclear wavefunctions for hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation method is nearly as accurate as and significantly faster than the standard full grid method.",

author = "Tzvetelin Iordanov and Billeter, {Salomon R.} and Webb, {Simon P.} and Sharon Hammes-Schiffer",

year = "2001",

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doi = "10.1016/S0009-2614(01)00298-6",

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T1 - Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

AU - Iordanov, Tzvetelin

AU - Billeter, Salomon R.

AU - Webb, Simon P.

AU - Hammes-Schiffer, Sharon

PY - 2001/4/27

Y1 - 2001/4/27

N2 - A partial multidimensional grid generation method for the efficient calculation of nuclear wavefunctions is presented. This method substantially decreases the number of potential energy calculations by avoiding this calculation for grid points with high potential energy. The application of this method to the calculation of three-dimensional hydrogen nuclear wavefunctions for hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation method is nearly as accurate as and significantly faster than the standard full grid method.

AB - A partial multidimensional grid generation method for the efficient calculation of nuclear wavefunctions is presented. This method substantially decreases the number of potential energy calculations by avoiding this calculation for grid points with high potential energy. The application of this method to the calculation of three-dimensional hydrogen nuclear wavefunctions for hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation method is nearly as accurate as and significantly faster than the standard full grid method.

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U2 - 10.1016/S0009-2614(01)00298-6

DO - 10.1016/S0009-2614(01)00298-6

M3 - Article

AN - SCOPUS:0000388675

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VL - 338

SP - 389

EP - 397

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

Abstract

All Science Journal Classification (ASJC) codes

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