Assessment of density matrix methods for linear scaling electronic structure calculations

Journal of Physics Condensed Matter

Volumn 23, Issue 7, 2011, Pages

  Rudberg, Elias ^a   Rubensson, Emanuel H ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; CONVERGENCE SPEED; CUTOFF RADIUS; DENSITY MATRIX METHOD; EIGENSPECTRUM; EIGENVALUE DISTRIBUTIONS; ELECTRONIC STRUCTURE CALCULATIONS; EXACT SOLUTION; HAMILTONIAN MATRIX; LINEAR SCALING; MINIMIZATION METHODS; NUMBER OF ITERATIONS; NUMERICAL TESTS; ORDER OF MAGNITUDE; PARTICLE DENSITIES;

CHEMICAL POTENTIAL; CHEMICALS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; HAMILTONIANS; MATRIX ALGEBRA; OPTIMIZATION; PURIFICATION; QUANTUM THEORY;

NUMERICAL METHODS;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; ELECTRON; ENERGY TRANSFER; STATISTICAL MODEL;

COMPUTER SIMULATION; ELECTRONS; ENERGY TRANSFER; LINEAR MODELS; MODELS, CHEMICAL;

EID: 79551671889     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/7/075502     Document Type: Article

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