Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

Physica Status Solidi (B) Basic Research

Volumn 249, Issue 2, 2012, Pages 259-269

  Bodrog, Zoltán ^a   Aradi, Bálint ^a  

^a UNIVERSITY OF BREMEN   (Germany)

Author keywords

Density functional theory; DFTB; Second order; Tight binding

Indexed keywords

BINDING ENERGY; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY;

DENSITY FUNCTIONAL TIGHT BINDING METHOD; DFTB; INTERACTION POTENTIALS; MULTIPOLE EXPANSIONS; SECOND ORDERS; SELF CONSISTENT CHARGES; SELF-INTERACTION ENERGY; TIGHT BINDING;

DENSITY FUNCTIONAL THEORY;

EID: 84856048751     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201100524     Document Type: Article

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