Elongation method for linear scaling SCF calculations of polymers

Journal of Computational Methods in Sciences and Engineering

Volumn 6, Issue 1-4, 2006, Pages 189-200

  Korchowiec, Jacek ^a,b   Gu, Feng Long ^a   Aoki, Yuriko ^a,c  

^a JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^b JAGIELLONIAN UNIVERSITY   (Poland)

^c KYUSHU UNIVERSITY   (Japan)

Author keywords

Cutoff technique; elongation method; linear scaling methods; O(N) procedures; polyglycine

Indexed keywords

COMPUTATION THEORY; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS;

CHEMICAL INFORMATION; CUTOFF TECHNIQUE; ELECTRONIC STRUCTURE CALCULATIONS; ELONGATION METHOD; LINEAR SCALING METHOD; LOCALIZED MOLECULAR ORBITALS; POLYGLYCINE; TWO-ELECTRON INTEGRALS;

ELONGATION;

EID: 65549109591     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2006-61-415     Document Type: Article

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