Iterative diagonalization in augmented plane wave based methods in electronic structure calculations

Journal of Computational Physics

Volumn 229, Issue 2, 2010, Pages 453-460

  Blaha, P ^a   Hofstatter H ^b   Koch, O ^c   Laskowski, R ^a   Schwarz, K ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b UNIVERSITY OF VIENNA   (Austria)

^c VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

APW; Augmented plane waves; Computational materials science; Davidson method; Iterative diagonalization; WIEN2k

Indexed keywords

COMPUTATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELASTIC WAVES; ELECTRONIC STRUCTURE; GROUND STATE; INVERSE PROBLEMS; ITERATIVE METHODS; QUANTUM THEORY; WAVE PROPAGATION;

APW; AUGMENTED PLANE WAVES; COMPUTATIONAL MATERIALS SCIENCE; DAVIDSON METHOD; DIAGONALIZATIONS; ELECTRONIC STRUCTURE CALCULATIONS; ITERATIVE DIAGONALIZATION; LOCAL ORBITALS; WAVE BASED METHOD; WIEN2K;

DENSITY FUNCTIONAL THEORY;

EID: 78649442893     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2009.09.036     Document Type: Article

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