Projector augmented wave method: Ab initio molecular dynamics with full wave functions

Bulletin of Materials Science

Volumn 26, Issue 1, 2003, Pages 33-41

  Blöchl, Peter E ^a   Först, Clemens J ^a,b   Schimpl, Johannes ^a  

^a CLAUSTHAL UNIVERSITY OF TECHNOLOGY   (Germany)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Ab initio molecular dynamics; Augmented wave methods; Electronic structure calculations; Pseudopontentials

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; KINETIC ENERGY; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION;

PROJECTOR AUGMENTED WAVE; PSEUDOPOTENTIALS; WAVE FUNCTION;

MOLECULAR DYNAMICS;

EID: 0037288369     PISSN: 02504707     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02712785     Document Type: Article

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