{ "meta": { "api_type": "NWO Projects API", "version": "1.0.2", "licence": { "name": "CC0 1.0 Universal", "url": "https://creativecommons.org/publicdomain/zero/1.0", "description": "To the extent possible under law, all copyright and related or neighbouring rights have been waived worldwide to the data made available through this API." }, "documentation": "https://doi.org/10.5281/zenodo.14918287", "release_date": "2025-08-20T00:00:00", "funder": "https://doi.org/10.13039/501100003246", "ror_id": "https://ror.org/04jsz6e67", "date": "2026-11-05T00:00:00", "count": 1, "per_page": 100, "pages": 1, "page": 1 }, "projects": [ { "project_id": "040.11.672", "title": "Developing theoretical framework for modeling excited-state processes and quantum effects in complex environments", "funding_scheme_id": 3438, "funding_scheme": "Bezoekersbeurs Bezoekersbeurs 2018 VW", "department": "Sociale en Geesteswetenschappen", "sub_department": "Sociale en Geesteswetenschappen", "start_date": "2018-08-01T00:00:00", "end_date": "2018-09-16T00:00:00", "reporting_year": 2018, "summary_nl": "Light-initiated processes not only laid the foundation of life on earth but also became the principal components of modern chemistry, biology and material sciences that involve inherently quantum processes. In recent years, advanced ultrafast time-resolved spectroscopy that is a tool to follow these processes in real time has become a truly interdisciplinary field of research. It that has been applied to complex chemical and physical systems in condensed phases. However, theoretical approaches for realistic simulation of time-resolved spectra, necessary for (i) translating experimental observations into an atomic-level mechanistic picture and (ii) computer-aided design of photo-induced processes with customized properties, are lagging behind.\n\n\n\nThis proposal aims at closing this gap by developing a theoretical framework to enable quantum dynamical simulations of light-induced processes in biologically relevant medium-size molecules with explicit inclusion of the protein environment. Capitalizing on my background in the coupled electron-nuclear dynamics of excited systems with my experience in excited-state methods for large molecules, I will develop a novel approach for quantum dynamics based on multidimensional Gaussian wavepackets within the multiconfiguration time-dependent Hartree (MCTDH) framework and extend it to multi-layer formulation. The Gaussian-based MCTDH formalism provides a bridge between the exact quantum dynamics and approximate dynamics that preserves all quantum effects. It can be applied in the context of direct quantum dynamics, in which potential energy surfaces are calculated on-the-fly. Furthermore, on-the-fly quantum dynamics will be embedded into a quantum mechanics/molecular mechanics (QM/MM) framework by establishing a fully quantum system-environment formalism. The ultimate goal is to develop a unified algorithm that combines different method developments into a single tool, with an effective user interface and to make it publicly available.\n\n\n\nDuring the last year we were mainly involved in method development, i.e. implementing non-adiabatic derivative couplings for the equation-of-motion couple clusters with single and double excitations (EOM-CCSD), interfacing Q-Chem with GROMACS, a molecular dynamics package, and with vMCG, a quantum dynamics software. Currently we are developing an improved diabatization strategy that is based on the local diabatization concept, in which the wavefunction is propagated without explicit reference to the non-adiabatic couplings and the adiabatic-to-diabatic transformation matrix is propagated during the course of the dynamics, making the direct quantum dynamics efficient. During Prof. Krylov’s visit, the theory of non-adiabatic coupling will be extended to the spin-flip variant of EOM-CCSD, necessary to treat the potential energy surface crossings (conical intersections). Once this implementation is complete, the results can be used as a benchmark set for the validity of the on-the-fly diabatization that is under development in our group.", "summary_en": "Light-initiated processes not only laid the foundation of life on earth but also became the principal components of modern chemistry, biology and material sciences that involve inherently quantum processes. In recent years, advanced ultrafast time-resolved spectroscopy that is a tool to follow these processes in real time has become a truly interdisciplinary field of research. It that has been applied to complex chemical and physical systems in condensed phases. However, theoretical approaches for realistic simulation of time-resolved spectra, necessary for (i) translating experimental observations into an atomic-level mechanistic picture and (ii) computer-aided design of photo-induced processes with customized properties, are lagging behind.\n\n\n\nThis proposal aims at closing this gap by developing a theoretical framework to enable quantum dynamical simulations of light-induced processes in biologically relevant medium-size molecules with explicit inclusion of the protein environment. Capitalizing on my background in the coupled electron-nuclear dynamics of excited systems with my experience in excited-state methods for large molecules, I will develop a novel approach for quantum dynamics based on multidimensional Gaussian wavepackets within the multiconfiguration time-dependent Hartree (MCTDH) framework and extend it to multi-layer formulation. The Gaussian-based MCTDH formalism provides a bridge between the exact quantum dynamics and approximate dynamics that preserves all quantum effects. It can be applied in the context of direct quantum dynamics, in which potential energy surfaces are calculated on-the-fly. Furthermore, on-the-fly quantum dynamics will be embedded into a quantum mechanics/molecular mechanics (QM/MM) framework by establishing a fully quantum system-environment formalism. The ultimate goal is to develop a unified algorithm that combines different method developments into a single tool, with an effective user interface and to make it publicly available.\n\n\n\nDuring the last year we were mainly involved in method development, i.e. implementing non-adiabatic derivative couplings for the equation-of-motion couple clusters with single and double excitations (EOM-CCSD), interfacing Q-Chem with GROMACS, a molecular dynamics package, and with vMCG, a quantum dynamics software. Currently we are developing an improved diabatization strategy that is based on the local diabatization concept, in which the wavefunction is propagated without explicit reference to the non-adiabatic couplings and the adiabatic-to-diabatic transformation matrix is propagated during the course of the dynamics, making the direct quantum dynamics efficient. During Prof. Krylov’s visit, the theory of non-adiabatic coupling will be extended to the spin-flip variant of EOM-CCSD, necessary to treat the potential energy surface crossings (conical intersections). Once this implementation is complete, the results can be used as a benchmark set for the validity of the on-the-fly diabatization that is under development in our group.", "award_amount": 3500, "grant_id": "https://doi.org/10.61686/GFZCU14119", "project_members": [ { "role": "Main Applicant", "member_id": 358140, "last_name": "Faraji", "degree_pre_nominal": "prof. dr.", "initials": "S.S.", "first_name": "Shirin", "organisation": "Rijksuniversiteit Groningen||Faculty of Science and Engineering (FSE)||Zernike Institute for Advanced Materials||Theoretical Chemistry", "organisation_id": 81162, "ror": "https://ror.org/012p63287", "active": true }, { "role": "Project leader", "member_id": 358140, "last_name": "Faraji", "degree_pre_nominal": "prof. dr.", "initials": "S.S.", "first_name": "Shirin", "organisation": "Rijksuniversiteit Groningen||Faculty of Science and Engineering (FSE)||Zernike Institute for Advanced Materials||Theoretical Chemistry", "organisation_id": 81162, "ror": "https://ror.org/012p63287", "active": true } ] } ] }