Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: Application to hole transfer in DNA

Journal of Physical Chemistry B

Volumn 114, Issue 34, 2010, Pages 11221-11240

  Kubař, Tomáš ^a   Elstner, Marcus ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHARGE TRANSFER; DNA; EQUATIONS OF MOTION; ION EXCHANGE; POLARIZATION; SOLVENTS;

ATOMIC SYSTEM; COARSE-GRAINED; COMPLEX MATERIALS; DENSITY FUNCTIONAL TIGHT BINDINGS; DFT METHOD; DOMINANT FACTOR; ELECTRONIC COUPLING; ENTIRE SYSTEM; HOLE CHARGE; HOLE TRANSFER; HOLE TRANSPORTS; HOPPING RATE; NON-ADIABATIC; NUCLEOBASES; SELF-CONSISTENT CHARGES; SELF-INTERACTION CORRECTIONS; SELF-INTERACTION ERROR; SOLVENT EFFECTS; SOLVENT POLARIZATION; SOLVENT REORGANIZATION ENERGY; STRUCTURAL FLUCTUATIONS; TIGHT BINDING METHODS; TIME-DEPENDENT DENSITY; TIME-DEPENDENT DFT;

DENSITY FUNCTIONAL THEORY;

ADENINE; DNA; SOLVENT;

ARTICLE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY; STATIC ELECTRICITY; TIME;

ADENINE; DNA; ELECTRONS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY; TIME FACTORS;

EID: 79952105312     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp102814p     Document Type: Article

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94. 57 the crucial finding was that although the KS HOMO energies are shifted with respect to the exact IPs considerably, their relative values are quite accurate, and this is completely sufficient for our purpose.
95. xc to obtain this expression.
96. 0 corresponds to the true ground-state density. It is the fraction of charge assigned to the atom, as can be done with any convenient charge decomposition scheme (e.g., Mulliken, NBO, or ESP fitting).
97. mm =
98. m>=0.
99. 82
100. Whether this holds also for electron transfer has to be investigated independently.
101. Particularly if interstrand transfer is involved, where the couplings are significantly smaller than for the intrastrand transfer.
102. i followed as the difference of both energies. The TurboMole 5.10 program package was used
103. 34 as well.