Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

Journal of Chemical Physics

Volumn 128, Issue 17, 2008, Pages

  Rubensson, Emanuel H ^a   Zahedi, Sara ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; LOCAL DENSITY APPROXIMATION; MOLECULAR ORBITALS; NUMERICAL METHODS;

DENSITY MATRIX PURIFICATION; EIGENVALUE SPECTRUM; KOHN-SHAM MATRICES; LANCZOS METHOD; LINEAR SCALING METHODS; NANOELECTRONIC DEVICES;

EIGENVALUES AND EIGENFUNCTIONS;

ALGORITHM; ARTICLE; ELECTRON; QUANTUM THEORY;

ALGORITHMS; ELECTRONS; QUANTUM THEORY;

EID: 43149088044     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2913072     Document Type: Article

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