Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids

Journal of Computational Physics

Volumn 149, Issue 1, 1999, Pages 75-94

  Fattebert, Jean Luc ^a,b  

^a EPFL   (Switzerland)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

Electronic structure calculations; Finite differences; Kohn Sham equations; Mesh refinement; Multigrid method; Rayleigh quotient iteration

Indexed keywords

CONTROL NONLINEARITIES; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; FINITE DIFFERENCE METHOD; INVERSE PROBLEMS; ITERATIVE METHODS; MESH GENERATION; MOLECULES; NUMERICAL METHODS;

BLOCK RAYLEIGH QUOTIENT ITERATION; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC.STRUCTURE; FINITE DIFFERENCE; FINITE DIFFERENCE SCHEME; KOHN SHAM EQUATIONS; MESH REFINEMENT; MULTIGRID METHODS; RAYLEIGH QUOTIENT ITERATION; REAL-SPACE;

LINEAR SYSTEMS;

EID: 0002466739     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.1998.6138     Document Type: Article

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