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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21138
|2 doi
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|a pubmed25n0614.xml
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|a eng
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|a Kang, K S
|e verfasserin
|4 aut
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|a Linear augmented Slater-type orbital method for free standing clusters
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 14.07.2009
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 Wiley Periodicals, Inc.
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|a We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schrödinger equation using a mixed basis set consisting of numerical functions inside atom-centered spheres and matched onto tail functions outside. The tail functions are Slater-type orbitals, which are localized, exponentially decaying functions. To solve the Poisson equation between spheres, we use a finite difference method replacing the rapidly varying charge density inside the spheres with a smoothed density with the same multipole moments. We use multigrid techniques on the mesh, which yields the Coulomb potential on the spheres and in turn defines the potential inside via a Dirichlet problem. To solve the linear eigen-problem, we use ScaLAPACK, a well-developed package to solve large eigensystems with dense matrices. We have tested the method on small clusters of palladium
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|a Journal Article
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|a Palladium
|2 NLM
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|a 5TWQ1V240M
|2 NLM
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| 700 |
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|a Davenport, J W
|e verfasserin
|4 aut
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|a Glimm, J
|e verfasserin
|4 aut
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|a Keyes, D E
|e verfasserin
|4 aut
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|a McGuigan, M
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 8 vom: 02. Juni, Seite 1185-93
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|x 1096-987X
|7 nnns
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|g volume:30
|g year:2009
|g number:8
|g day:02
|g month:06
|g pages:1185-93
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|u http://dx.doi.org/10.1002/jcc.21138
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