solvatochromism; liminescence; UV/Vis absorption; Frozen-Density Embedding Theory; multi-scale simulations; electronic structure; materials science
Wesolowski Tomasz A. (2020), On the Correlation Potential in Frozen-Density Embedding Theory, in Journal of Chemical Theory and Computation
Ricardi Niccolò, Ernst Michelle, Macchi Piero, Wesolowski Tomasz Adam (2020), Embedding-theory-based simulations using experimental electron densities for the environment, in Acta Crystallographica Section A Foundations and Advances
, 76(5), 571-579.
Fdez. Galván Ignacio, Vacher Morgane, Alavi Ali, Angeli Celestino, Aquilante Francesco, Autschbach Jochen, Bao Jie J., Bokarev Sergey I., Bogdanov Nikolay A., Carlson Rebecca K., Chibotaru Liviu F., Creutzberg Joel, Dattani Nike, Delcey Mickaël G., Dong Sijia S., Dreuw Andreas, Freitag Leon, Frutos Luis Manuel, Gagliardi Laura, Gendron Frédéric, Giussani Angelo, González Leticia, Grell Gilbert, Guo Meiyuan, et al. (2019), OpenMolcas: From Source Code to Insight, in Journal of Chemical Theory and Computation
, 15(11), 5925-5964.
Ortuso Roberto D., Ricardi Niccolò, Bürgi Thomas, Wesolowski Tomasz A., Sugihara Kaori (2019), The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposure, in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
, 219, 23-32.
Wolff Franziska E., Höfener Sebastian, Elstner Marcus, Wesołowski Tomasz A. (2019), Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2, in The Journal of Physical Chemistry A
, 123(21), 4581-4587.
Zech Alexander, Dreuw Andreas, Wesolowski Tomasz A. (2019), Extension of frozen-density embedding theory for non-variational embedded wavefunctions, in The Journal of Chemical Physics
, 150(12), 121101-121101.
Ricardi Niccolò, Zech Alexander, Gimbal-Zofka Yann, Wesolowski Tomasz A. (2018), Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory, in Physical Chemistry Chemical Physics
, 20(41), 26053-26062.
Zech Alexander, Ricardi Niccolò, Prager Stefan, Dreuw Andreas, Wesolowski Tomasz A. (2018), Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold, in Journal of Chemical Theory and Computation
, 14(8), 4028-4040.
Radiom Milad, Maroni Plinio, Wesolowski Tomasz A. (2018), Size extensivity of elastic properties of alkane fragments, in Journal of Molecular Modeling
, 24(1), 36-36.
Banafsheh Mojdeh, Adam Wesolowski Tomasz (2018), Nonadditive kinetic potentials from inverted Kohn-Sham problem, in International Journal of Quantum Chemistry
, 118(1), e25410-e25410.
Prager Stefan, Zech Alexander, Wesolowski Tomasz A., Dreuw Andreas (2017), Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order, in Journal of Chemical Theory and Computation
, 13(10), 4711-4725.
Mroginski Maria-Andrea, Adam Suliman, Amoyal Gil S., Barnoy Avishai, Bondar Ana-Nocoleta, Borin Veniamin, Church Jonathan R., Domratcheva Tatiana, Ensig Bernd, Fanelli Francesca, Ferre Nicolas, Filiba Ofer, Gonzalez Laura P., Gonzalez Ronald, Gonzalez-Espinoza Cristina, Kar Rajiv K., Kemmler Lukas, Kim Seung Soo, Kongsted Jacob, Krylov Anna I., Lahav Yigal, Lazaratos Michalis, Nasser Edin Qays, Navizet Isabelle, Nemukhin Alexander, Olivucci Massimo, Olsen Jogvan M.H., Perez de Alba Ortiz Alberto, Pieri Elisa, Rao Adita G., Rhee Young Min, Ricardi Niccolo, Sen Saumik, Solovyov Ilia, De Vito Luca, Wesolowski Tomasz A., Wiebler Christian, Yang Xuchun, Schapiro Igor, Frontiers in Multiscale Modelling of Photoreceptor Proteins, in Photochemistry and Photobiology
The key feature of Frozen-Density Embedding Theory (FDET) is the embedding potential, which is uniquely determined by charge densities in the embedded chemical species and in its environment. Since the charge density is a well-defined quantity in both micro- and macro scales, FDET is, therefore, a formal basis for multi-level simulations. The variational principle origin of this potential assures numerical stability of the results and self-consistency between the energy and embedded wavefunction which makes it particularly suitable for studying the effect of environment on electronic structure of embedded species.The FDET based multi-level simulations methods, the interest in which is systematically growing in the recent years, apply approximations concerning: the embedding potential, the quantum mechanical descriptor for the embedded species, and the method to generate the electron density of the environment. Our past efforts focused on theoretical foundations of FDET, development of approximations for the needed density functionals, development of numerical implementations, and applications. As a result, we developed and tested FDET based methods to model chemical species which are non-covalently bound to the environment. The principal goal of the planned research is to exploit to the full the potential of FDET based methodologies in studies of host-guest complexes, chromophres in biological environments, chromophores in porous materials, optically active impurities in solids, solvated molecules, etc. Several sub-projects aimed at interpretation of experimental data and conducted in collaborative research with our experimental partners are planned. The other objective of this proposal is to extend the range of applicability of the existing FDET computational methods developed so far. This will be achieved through, i) improvements in numerical implementation of the currently developed FDET technology in order to enable to studies of even larger systems and to evaluate efficiently and accurately also other observables besides electronic excitations, ii) development of a robust FDET technology for embedded interacting wavefunction, to be used for cases where the methods using embedded non-interacting reference system are known not to be reliable, iii) improvements of approximations to the density bi-functionals used in approximate methods based on FDET. Further extension of methods going beyond FDET are also planned.