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Titolo: EFFICIENT, DIRECT SELF-CONSISTENT-FIELD METHOD IN DENSITY-FUNCTIONAL THEORY
Autore: KOBAYASHI K; TAGO K; KURITA N;
- Indirizzi:
- HITACHI LTD,HITACHI RES LAB,7-2-1 OMIKA CHO HITACHI IBARAKI 31912 JAPAN HITACHI LTD,POWER & IND SYST R & D DIV HITACHI IBARAKI 31912 JAPAN
- Titolo Testata:
- Physical review. A
fascicolo: 3,
volume: 53,
anno: 1996,
pagine: 1903 - 1906
- SICI:
- 1050-2947(1996)53:3<1903:EDSMID>2.0.ZU;2-0
- Fonte:
- ISI
- Lingua:
- ENG
- Soggetto:
- POLYATOMIC-MOLECULES; NUMERICAL-INTEGRATION; SCF METHOD;
- Tipo documento:
- Article
- Natura:
- Periodico
- Settore Disciplinare:
- Science Citation Index Expanded
- Citazioni:
- 18
- Recensione:
- Indirizzi per estratti:
-
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- Citazione:
- K. Kobayashi et al., "EFFICIENT, DIRECT SELF-CONSISTENT-FIELD METHOD IN DENSITY-FUNCTIONAL THEORY", Physical review. A, 53(3), 1996, pp. 1903-1906
Abstract
We have developed a direct self-consistent-field (SCF) molecular-orbital (MO) method based on the density-functional linear combinations ofatomic-orbital methods, which is efficient for obtaining total energies of large molecules. In this method, we introduce the Schwartz inequality and efficiently reduce the number of atomic-orbital pairs, whichmust be considered for calculating the matrix elements and electron density. The MO calculations for C-60 confirm that the total number of calculation steps for obtaining the matrix elements and electron density becomes 1/6 of that for an ordinary SCF-MO method, keeping an eight-digit accuracy in total energy.
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Documento generato il 28/11/20 alle ore 14:42:07