|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM184321050 |
| 003 |
DE-627 |
| 005 |
20250209220419.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2009 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.21138
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n0614.xml
|
| 035 |
|
|
|a (DE-627)NLM184321050
|
| 035 |
|
|
|a (NLM)18988248
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Kang, K S
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Linear augmented Slater-type orbital method for free standing clusters
|
| 264 |
|
1 |
|c 2009
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 14.07.2009
|
| 500 |
|
|
|a Date Revised 21.11.2013
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a 2008 Wiley Periodicals, Inc.
|
| 520 |
|
|
|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
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
7 |
|a Palladium
|2 NLM
|
| 650 |
|
7 |
|a 5TWQ1V240M
|2 NLM
|
| 700 |
1 |
|
|a Davenport, J W
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Glimm, J
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Keyes, D E
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a McGuigan, M
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 8 vom: 02. Juni, Seite 1185-93
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:30
|g year:2009
|g number:8
|g day:02
|g month:06
|g pages:1185-93
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.21138
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 30
|j 2009
|e 8
|b 02
|c 06
|h 1185-93
|