KSSOLV - A MATLAB toolbox for solving the Kohn-Sham equations

ACM Transactions on Mathematical Software

Volumn 36, Issue 2, 2009, Pages

  Yang, Chao ^a   Meza, Juan C ^a   Lee, Byounghak ^a   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory (DFT); Direct constrained minimization (DCM); Electronic structure calculation; Kohn Sham equations; Nonlinear eigenvalue problem; Planewave discretization; Pseudopotential; Self consistent field iteration (SCF)

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); DIRECT CONSTRAINED MINIMIZATION (DCM); ELECTRONIC STRUCTURE CALCULATION; KOHN-SHAM EQUATIONS; NONLINEAR EIGENVALUE PROBLEM; PLANEWAVE DISCRETIZATION; PSEUDOPOTENTIAL; SELF-CONSISTENT FIELD ITERATION (SCF);

CONVERGENCE OF NUMERICAL METHODS; CURRENT VOLTAGE CHARACTERISTICS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MATLAB; MECHANICAL PROPERTIES; NONLINEAR EQUATIONS; OBJECT ORIENTED PROGRAMMING; PROBABILITY DENSITY FUNCTION; SWITCHING SYSTEMS;

DENSITY FUNCTIONAL THEORY;

EID: 65849463189     PISSN: 00983500     EISSN: 15577295     Source Type: Journal    
DOI: 10.1145/1499096.1499099     Document Type: Article

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