Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

Chemical Physics Letters

Volumn 442, Issue 4-6, 2007, Pages 322-328

  Aidas, Kestutis ^a   Kongsted, Jacob ^b   Nielsen, Christian B ^a   Mikkelsen, Kurt V ^a   Christiansen, Ove ^c   Ruud, Kenneth ^d  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b LUND UNIVERSITY   (Sweden)

^c AARHUS UNIVERSITY   (Denmark)

^d UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MAGNETIZATION; MOLECULAR DYNAMICS; PHASE SHIFT; QUANTUM THEORY;

MAGNETIZABILITY; MOLECULAR DYNAMICS SIMULATION; MOLECULAR MAGNETIZABILITY; QUANTUM MECHANICAL TREATMENT;

MOLECULAR MECHANICS;

EID: 34347327058     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.06.003     Document Type: Article

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