How well can physical, chemical, and mechanical properties of materials be predicted by ab initio techniques?

Materials and Design

Volumn 22, Issue 1, 2001, Pages 61-67

  Kawazoe, Y ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

All electron; Beyond local density approximation; Carbon nanotube; Direct method; Na cluster; Si; Tight binding model

Indexed keywords

BINDING ENERGY; CARRIER CONCENTRATION; COPPER ALLOYS; ELECTRON TRANSPORT PROPERTIES; NICKEL ALLOYS; TIN COMPOUNDS;

TIGHT BINDING MODELS;

NANOTUBES;

CHEMICAL PROPERTY; MATERIAL; MECHANICAL PROPERTY; PHYSICAL PROPERTY; PREDICTION;

EID: 0034139905     PISSN: 02641275     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0261-3069(00)00045-5     Document Type: Article

References (24)

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