Pseudopotentials on grids: Application to the electronic, optical, and vibrational properties of silicon nanocrystals

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 6, 2009, Pages 1247-1261

  Chelikowsky, James R ^a   Saad, Yousef ^b   Chan, Tzu Liang ^a   Tiago, Murilo L ^c   Zayak, A T ^a   Zhou, Yunkai ^d  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b University of Minnesota   (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

^d SOUTHERN METHODIST UNIVERSITY   (United States)

Author keywords

Algorithms; Density Functional Theory; Nanostructures; Optical Properties; Pseudopotentials; Silicon Nanocrystals; Vibrational Properties

Indexed keywords

ENERGY SCALE; GRAND CHALLENGE; IMPROVED ALGORITHM; KOHN SHAM EQUATIONS; NANO-SCALE SYSTEM; PSEUDOPOTENTIAL; PSEUDOPOTENTIALS; QUANTUM MECHANICAL; QUANTUM PROPERTIES; REAL-SPACE; SHAM PROBLEM; SILICON NANOCRYSTALS; SMALL MOLECULES; SUBSPACE FILTERING; VALENCE-ELECTRON STATE; VIBRATIONAL PROPERTIES;

ALGORITHMS; ATOMS; ELECTRONIC STRUCTURE; NANOCRYSTALS; NANOSTRUCTURED MATERIALS; OPTICAL PROPERTIES; TIME VARYING SYSTEMS;

DENSITY FUNCTIONAL THEORY;

EID: 67449110163     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1173     Document Type: Article

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