Tuning vibrational mode localization with frequency windowing

Journal of Chemical Physics

Volumn 145, Issue 12, 2016, Pages

  Cheng, Xiaolu ^a   Talbot, Justin J ^a   Steele, Ryan P ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; ELECTRONIC STRUCTURE; POTENTIAL ENERGY;

ANHARMONIC SPECTRA; ELECTRONIC STRUCTURE THEORY; ENERGY EVALUATION; LOCALIZED ORBITALS; OPTIMAL WINDOW SIZE; PARTIAL LOCALIZATION; SPATIAL COUPLINGS; VIBRATIONAL MODES;

COUPLINGS;

EID: 84989353505     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4963109     Document Type: Article

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