Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis

Computational Materials Science

Volumn 27, Issue 4, 2003, Pages 437-445

  Billeter, Salomon R ^a   Curioni, Alessandro ^a   Andreoni, Wanda ^a  

^a IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Car Parrinello; Density functional theory; Geometry optimization; Linear scaling methods; Stationary points; Transition state

Indexed keywords

LINEAR SYSTEMS; NUCLEAR ENERGY; PROBABILITY DENSITY FUNCTION; SURFACE PROPERTIES;

PLANE-WAVE BASIS;

POTENTIAL ENERGY;

EID: 0037542496     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(03)00043-0     Document Type: Article

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