Mosca Conte, A. and Garbuio, V. and Marsili, M. and Ippoliti, E. and Del Sole, R. and Carloni, P. and Pulci, O. (2009) Excited-state properties calculations: Applications to biological systems. Il nuovo cimento C, 32 (2). pp. 73-76. ISSN 1826-9885
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Abstract
We present ab initio calculations of the excited-state properties of indole in water. Indole and water are first studied separately and then in solution. Calculations are performed within DFT and in the framework of many-body Green’s function formalism. The geometries are determined by classical and mixed quantumclassical dynamics The optical-absorption spectra with the inclusion of excitonic effects are calculated by solving the Bethe-Salpeter equation (BSE) after the Kohn and Sham eigenvalues have been corrected by using the GW method.
| Item Type: | Article |
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| Uncontrolled Keywords: | Excited states: methodology ; Liquids ; Theory, modeling, and computer simulation ; Spectra of biomolecules |
| Subjects: | 500 Scienze naturali e Matematica > 530 Fisica |
| Depositing User: | Marina Spanti |
| Date Deposited: | 25 Mar 2020 09:52 |
| Last Modified: | 25 Mar 2020 09:52 |
| URI: | http://eprints.bice.rm.cnr.it/id/eprint/16500 |
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