Linked Life Data

18988248

Source:http://linkedlifedata.com/resource/pubmed/id/18988248

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2009-4-7
pubmed:abstractText
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.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jun
pubmed:issn
1096-987X
pubmed:author
pubmed:copyrightInfo
2008 Wiley Periodicals, Inc.
pubmed:issnType
Electronic
pubmed:volume
30
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1185-93
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Linear augmented Slater-type orbital method for free standing clusters.
pubmed:affiliation
Computational Science Center, Brookhaven National Laboratory, Upton, New York, USA.
pubmed:publicationType
Journal Article