Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory

Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

Volumn , Issue , 2011, Pages 287-307

  Elstner, Marcus ^a,b   Gaus, Michael ^a,b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

SCC DFTB, from DFT GGA pure GGA functionals (PBE), ameliorating failures; Self consistent charge density functional tight binding method SCCDFTB from DFT; Standard SCC DFTB performance using SCC DFTB, its time performance efficiency

Indexed keywords

EID: 84886529870     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470930779.ch9     Document Type: Chapter

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