Efficient first-principles calculations of the electronic structure of periodic systems

Computer Physics Communications

Volumn 177, Issue 4, 2007, Pages 339-347

  Alemany, M M G ^a   Jain, Manish ^b   Tiago, Murilo L ^c   Zhou, Yunkai ^d   Saad, Yousef ^e   Chelikowsky, James R ^c  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b 3M COMPANY   (United States)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^d SOUTHERN METHODIST UNIVERSITY   (United States)

^e University of Minnesota   (United States)

Author keywords

Density functional theory; Electronic structure; Iterative diagonalization; Pseudopotentials; Real space method

Indexed keywords

ITERATIVE DIAGONALIZATION; PSEUDOPOTENTIALS; REAL SPACE METHOD;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ITERATIVE METHODS;

TIME VARYING SYSTEMS;

EID: 34447309708     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2007.04.003     Document Type: Article

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