Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals

Journal of Physics Condensed Matter

Volumn 20, Issue 29, 2008, Pages

  Burger, Steven K ^a   Yang, Weitao ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; EIGENVALUES AND EIGENFUNCTIONS; GRADIENT METHODS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; QUANTUM CHEMISTRY; ROCKETS; VARIATIONAL TECHNIQUES;

CONJUGATE GRADIENT (CG); ENERGY FUNCTIONAL; ENERGY MINIMUM; INVERSE OVERLAP MATRIX; LINE SEARCHES; LOCALIZED MOLECULAR ORBITALS (LMO); LOCALIZED ORBITALS; QUANTUM CALCULATIONS; VARIATIONAL PRINCIPLES;

CONJUGATE GRADIENT METHOD;

EID: 47249112949     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/29/294209     Document Type: Conference Paper

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