Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 3025-3039

  Lamoureux, Guillaume ^a   Roux, Benoît ^b  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b WEILL CORNELL MEDICAL COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; COMPUTATIONAL COMPLEXITY; COMPUTER SIMULATION; ELECTRIC FIELDS; LAGRANGE MULTIPLIERS; OSCILLATORS (ELECTRONIC); PARTIAL DIFFERENTIAL EQUATIONS; POLARIZATION; THERMOSTATS;

DRUDE OSCILLATORS; ELECTRONIC INDUCTION; SELF CONSISTENT FIELD;

MOLECULAR DYNAMICS;

EID: 0041878923     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1589749     Document Type: Article

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