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Dr. Francesco Aquilante

Department of Chemistry “G. Ciamician”, University of Bologna – ITALY francesco.aquilante@gmail.com
When

Apr 11, 2017 à 10:30 AM
Where

Salle des thèses

Contact

D. Loffreda

New Approaches to Correlations Effects In Photo-Induced Penomena: A Reasonable Deviation From The Beaten Track

The theoretical study of photo-induced phenomena is possible only if the contrasting goals of high accuracy and low computational costs are met. This talk provides an overview on the techniques that I have contributed to develop in order to overcome the electron correlation problem and achieve unprecedented accuracy in quantum simulations of excited states. Two are the key elements discussed: on the one hand, the establishment of novel ideas and algorithms for wave function and density functional theory methods [1-3]; on the other hand, the envision of a multiscale approach based on frozen-density embedding theory [4-5] and used to dissect electron correlation effects into components of different characteristic length-scale. The combination of these techniques will extend in the near future the scope of high level of theory quantum mechanical modelling in problems of great technological interest rooted in the understanding of light-matter interaction.

  1. F. Aquilante, et al., Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry, 37 (2016) 506. DOI: 10.1002/jcc.24221

  2. D. Roca-Sanjuán, F. Aquilante, R. Lindh, Multiconfigurational second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science, 2 (2012) 585. DOI: 10.1002/wcms.97

  3. F. Aquilante, et al., Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry. Molecular Physics, (2017) DOI: 10.1080/00268976.2017.1284354

  4. S. Prager, A. Zech, F. Aquilante, A. Dreuw, T. Wesolowski, First-time combination of frozen-density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order, Journal of Chemical Physics,144 (2016) 204103 DOI:10.1063/1.4948741

  5. A. Zech, F. Aquilante, T. Wesolowski, Orthogonality of embedded wavefunctions for different states in frozen-density embedding theory, Journal of Chemical Physics, 143 (2015) 164106. DOI:10.1063/1.4933372