| Autor: |
Fingerhut, Benjamin P., Oesterling, Sven, Haiser, Karin, Heil, Korbinian, Glas, Andreas, Schreier, Wolfgang J., Zinth, Wolfgang, Carell, Thomas, de Vivie-Riedle, Regina |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 5/28/2012, Vol. 136 Issue 20, p204307, 10p, 5 Diagrams, 1 Chart, 2 Graphs |
| Abstrakt: |
Non-adiabatic on-the-fly molecular dynamics (NA-O-MD) simulations require the electronic wavefunction, energy gradients, and derivative coupling vectors in every timestep. Thus, they are commonly restricted to the excited state dynamics of molecules with up to ≈20 atoms. We discuss an approximation that combines the ONIOM(QM:QM) method with NA-O-MD simulations to allow calculations for larger molecules. As a proof of principle we present the excited state dynamics of a (6-4)-lesion containing dinucleotide (63 atoms), and especially the importance to include the confinement effects of the DNA backbone. The method is able to include electron correlation on a high level of theory and offers an attractive alternative to QM:MM approaches for moderate sized systems with unknown force fields. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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