Designing meaningful density functional theory calculations in materials science - A primer

Modelling and Simulation in Materials Science and Engineering

Volumn 13, Issue 1, 2005, Pages

  Mattsson, Ann E ^a   Schultz, Peter A ^a   Desjarlais, Michael P ^a   Mattsson, Thomas R ^a   Leung, Kevin ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; CONDENSATION; GROUND STATE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

EXTENDED SYSTEMS; MATERIALS RESEARCH; PERIODIC BOUNDARY CONDITIONS (PBC); SCHRÖDINGER EQUATIONS (SE);

MATERIALS SCIENCE;

EID: 12344335414     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/13/1/R01     Document Type: Review

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