Automated quantum conductance calculations using maximally-localised Wannier functions

Computer Physics Communications

Volumn 182, Issue 10, 2011, Pages 2174-2183

  Shelley, Matthew ^a   Poilvert, Nicolas ^b   Mostofi, Arash A ^a   Marzari, Nicola ^c  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b Massachusetts Institute of Technology Cambridge   (United States)

^c UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

Density functional theory; Electronic structure; Transport; Wannier function; Wannier90

Indexed keywords

ATOMIC CHAINS; AUTOMATED ALGORITHMS; AUTOMATED METHODS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DISORDERED SYSTEM; ELECTRONIC TRANSPORT PROPERTIES; GRAPHENE NANO-RIBBON; LOSS OF ACCURACY; MODEL HAMILTONIANS; NOVEL ALGORITHM; QUANTUM CONDUCTANCE; QUASI-ONE-DIMENSIONAL SYSTEMS; SI/GE; TRANSPORT; WANNIER FUNCTIONS; WANNIER90;

ALGORITHMS; AUTOMATION; DEFECTS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GRAPHENE; HAMILTONIANS; NANOWIRES; SODIUM; TIME VARYING SYSTEMS; TRANSPORT PROPERTIES; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 79960068020     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.05.017     Document Type: Article

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