SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization

Journal of Physics Condensed Matter

Volumn 26, Issue 30, 2014, Pages

  Lin, Lin ^a   García, Alberto ^b   Huhs, Georg ^c   Yang, Chao ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^c BARCELONA SUPERCOMPUTING CENTER   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; NUMERICAL METHODS; QUANTUM CHEMISTRY;

ELECTRONIC STRUCTURE CALCULATIONS; HIGH-PERFORMANCE MACHINES; KOHN-SHAM HAMILTONIAN; LOCAL DENSITY OF STATE; MASSIVELY PARALLELS; MATRIX DIAGONALIZATION; MATRIX DIAGONALIZATION PROCEDURES; SPARSITY PATTERNS;

HAMILTONIANS;

EID: 84904210874     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/30/305503     Document Type: Article

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