N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization

Autor: Niccolò Ricardi, Cristina E. González-Espinoza, Tomasz Adam Wesołowski

Publikováno v: The Journal of chemical physics. 157(6)

The accuracy of any observable derived from multi-scale simulations based on Frozen-Density Embedding Theory (FDET) is affected by two inseparable factors: (i) the approximation for the [Formula: see text] component of the FDET energy functional and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6038b26cfa27704217267bd73334769
https://pubmed.ncbi.nlm.nih.gov/35963737

Frontiers in Multiscale Modeling of Photoreceptor Proteins

Autor: Laura Pedraza-González, Ana-Nicoleta Bondar, Yigal Lahav, Igor Schapiro, Cristina E. González-Espinoza, Qays NasserEddin, Jacob Kongsted, Aditya G. Rao, Alberto Pérez de Alba Ortíz, Gil S. Amoyal, Lukas Kemmler, Anna I. Krylov, Rajiv K. Kar, Isabelle Navizet, Maria Andrea Mroginski, Avishai Barnoy, Ilia A. Solov'yov, Saumik Sen, Elisa Pieri, Xuchun Yang, Francesca Fanelli, Michalis Lazaratos, Tomasz Adam Wesolowski, Veniamin Borin, Seung Soo Kim, Massimo Olivucci, Ofer Filiba, Nicolas Ferré, Christian Wiebeler, Ronald González, Luca De Vico, Young Min Rhee, Jógvan Magnus Haugaard Olsen, T. Domratcheva, Suliman Adam, Jonathan R. Church, Alexander V. Nemukhin, Niccolò Ricardi, Bernd Ensing

Publikováno v: Mroginski, M A, Adam, S, Amoyal, G S, Barnoy, A, Bondar, A N, Borin, V A, Church, J R, Domratcheva, T, Ensing, B, Fanelli, F, Ferré, N, Filiba, O, Pedraza-González, L, González, R, González-Espinoza, C E, Kar, R K, Kemmler, L, Kim, S S, Kongsted, J, Krylov, A I, Lahav, Y, Lazaratos, M, NasserEddin, Q, Navizet, I, Nemukhin, A, Olivucci, M, Olsen, J M H, Pérez de Alba Ortíz, A, Pieri, E, Rao, A G, Rhee, Y M, Ricardi, N, Sen, S, Solov'yov, I A, De Vico, L, Wesolowski, T A, Wiebeler, C, Yang, X & Schapiro, I 2021, ' Frontiers in Multiscale Modeling of Photoreceptor Proteins ', Photochemistry and Photobiology, vol. 97, no. 2, pp. 243-269 . https://doi.org/10.1111/php.13372
Photochem Photobiol
Photochemistry and Photobiology
Photochemistry and Photobiology, Wiley, 2020, ⟨10.1111/php.13372⟩
Photochemistry and Photobiology, Vol. 97, No 2 (2021) pp. 243-269
Photochemistry and Photobiology, 2021, 97, pp.243-269. ⟨10.1111/php.13372⟩
Photochemistry and Photobiology, Wiley, 2021, 97, pp.243-269. ⟨10.1111/php.13372⟩

This is the peer reviewed version of the following article: Mroginski, Adam, Amoyal, Barnoy, Bondar, ... Schapiro. (2020). Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and Photobiology, 97(2):243-269, which has been publ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::422a02c2e99a45f84a0c0eec494e2b86
https://findresearcher.sdu.dk:8443/ws/files/180569042/php.13372.pdf

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

Autor: Stefan Prager, Tomasz Adam Wesolowski, Andreas Dreuw, Niccolò Ricardi, Alexander Zech

Publikováno v: Journal of Chemical Theory and Computation, Vol. 14, No 8 (2018) pp. 4028-4040

We present a thorough investigation of the errors in results obtained with the combination of frozen-density embedding theory and the algebraic diagrammatic construction scheme for the polarization propagator of second order (FDE-ADC(2)). The study w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14e03cd0a56926c8c84d7b70713a7032
https://doi.org/10.1021/acs.jctc.8b00201