Trace resetting density matrix purification in O(N) self-consistent-field theory

Journal of Chemical Physics

Volumn 118, Issue 19, 2003, Pages 8611-8620

  Niklasson, Anders M N ^a   Tymczak, C J ^a   Challacombe, Matt ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTATIONAL COMPLEXITY; EIGENVALUES AND EIGENFUNCTIONS; ENERGY GAP; HAMILTONIANS; ITERATIVE METHODS; POLYNOMIALS; POTENTIAL ENERGY; ZEOLITES;

DENSITY MATRIX MINIMIZATION; DENSITY MATRIX PURIFICATION; LANCZOS METHOD; PALSER-MANOLOPOULOS ALGORITHM; SELF-CONSISTENT-FIELD THEORY;

MATRIX ALGEBRA;

EID: 0037863744     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1559913     Document Type: Article

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