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EnglishA fully polarizable quantum/classical Hamiltonian including SCF (HF or DFT), fluctuating charge, and polarizable continuum regions is introduced and implemented for electronic energies of ground and excited states, using, in the latter case, a linear response formulation. After calibration and validation of the approach, preliminary results are presented for pyrimidine in aqueous solution and for retinal in a rhodopsin mimic. The results are consistent with more tested methodologies and pave the route toward fully consistent yet effective simulations of large systems of technological and/or biological interest in their natural environments.
| Titolo: | Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian |
| Autori: | |
| Data di pubblicazione: | 2012 |
| Rivista: | |
| Abstract: | A fully polarizable quantum/classical Hamiltonian including SCF (HF or DFT), fluctuating charge, and polarizable continuum regions is introduced and implemented for electronic energies of ground and excited states, using, in the latter case, a linear response formulation. After calibration and validation of the approach, preliminary results are presented for pyrimidine in aqueous solution and for retinal in a rhodopsin mimic. The results are consistent with more tested methodologies and pave the route toward fully consistent yet effective simulations of large systems of technological and/or biological interest in their natural environments. |
| Handle: | http://hdl.handle.net/11384/59387 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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