Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system

Journal of Computational Chemistry

Volumn 31, Issue 14, 2010, Pages 2669-2676

  Bertran, Oscar ^a   Trickey, S B ^b   Torras, Juan ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b University of Florida ^*  (United States)

Author keywords

AMBER PUPIL deMon2k interface; conducting polymer; DFT band gaps; hybrid QM MD or QM MM simulations; multiscale simulations

Indexed keywords

COMPUTATIONAL LOADS; DENSITY FUNCTIONALS; DFT BAND GAP; DOPED SYSTEMS; EIGENVALUES; ELECTRON GAP; ETHYLENEDIOXYTHIOPHENES; EXCHANGE-CORRELATION FUNCTIONALS; GAUSSIAN03; GEOMETRIC PARAMETER; HYBRID QM/MD OR QM/MM SIMULATIONS; INTEROPERATIONS; MULTI-SCALE SIMULATION; NON-DOPED; QUANTUM MECHANICAL; QUANTUM MECHANICS; SCF CONVERGENCE; SEMI-EMPIRICAL; SHORT SEQUENCES;

ACETONITRILE; CONDUCTING POLYMERS; DOPING (ADDITIVES); EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC PROPERTIES; ENERGY GAP; MOLECULAR DYNAMICS; ORGANIC CONDUCTORS; ORGANIC SOLVENTS; QUANTUM THEORY;

AMBER;

ACETONITRILE; ACETONITRILE DERIVATIVE; FUSED HETEROCYCLIC RINGS; POLY(3,4 ETHYLENE DIOXYTHIOPHENE); POLY(3,4-ETHYLENE DIOXYTHIOPHENE); POLYMER;

ARTICLE; CHEMISTRY; COMPUTER PROGRAM; MOLECULAR DYNAMICS; QUANTUM THEORY;

ACETONITRILES; BICYCLO COMPOUNDS, HETEROCYCLIC; MOLECULAR DYNAMICS SIMULATION; POLYMERS; QUANTUM THEORY; SOFTWARE;

EID: 78149463290     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21553     Document Type: Article

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