Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Schleife, André ^a   Draeger, Erik W ^a   Kanai, Yosuke ^a,b   Correa, Alfredo A ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b University of North Carolina at Chapel Hill   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC APPROXIMATIONS; EULER SCHEME; EXCHANGE-CORRELATION FUNCTIONALS; FINITE-DIFFERENCE SCHEME; FIRST-ORDER; FOURTH-ORDER; LARGE SCALE SIMULATIONS; PARALLEL SCALABILITY; PLANE WAVE; PSEUDOPOTENTIALS; SECOND ORDERS; SODIUM ATOM; TIME DEPENDENT KOHN SHAMS;

MAGNESIUM; RUNGE KUTTA METHODS; SODIUM;

APPROXIMATION ALGORITHMS;

EID: 84871247635     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4758792     Document Type: Article

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