{ "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": "MP-BG-001-11", "title": "Extensive benchmark of electronic excitations with the full-configuration- interaction quantum Monte Carlo method", "funding_scheme_id": 2269, "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2010 EW", "department": "Exacte en Natuurwetenschappen", "sub_department": "Exacte Wetenschappen", "start_date": "2011-01-20T00:00:00", "end_date": "2013-09-24T00:00:00", "reporting_year": 2010, "summary_nl": "Despite significant theoretical progress in electronic structure methods, it is still far from trivial to reliably compute excitation properties of even relatively small organic molecules. In recent years, significant theoretical effort has therefore been devoted to access the relative accuracy of existing and newly developed computational approaches for excited states. Through these investigations, it has however become apparent that we often lack sufficiently reliable reference data to establish the performance of the various techniques.\n\nHere, we intend to fill this theoretical gap and employ a newly developed approach, namely, the full configuration-interaction quantum Monte Carlo (FCIQMC) method, to compute reference excitations on an extensive set of small- and medium-size organic molecules. Although expensive, the approach can reach the FCI limit in Slater determinant spaces of more than 10^30 dimensions, well beyond the applicability of conventional CI. \n\nThe proposed study will be of very high value to current and future developments in electronic structure methods for excited states, as for instance in the design of better approximate density functionals. In addition, this work will provide the applicant with the necessary knowledge to further successfully proceed in the study of complex photo-sensitive bio-systems.", "summary_en": "Despite significant theoretical progress in electronic structure methods, it is still far from trivial to reliably compute excitation properties of even relatively small organic molecules. In recent years, significant theoretical effort has therefore been devoted to access the relative accuracy of existing and newly developed computational approaches for excited states. Through these investigations, it has however become apparent that we often lack sufficiently reliable reference data to establish the performance of the various techniques.\n\nHere, we intend to fill this theoretical gap and employ a newly developed approach, namely, the full configuration-interaction quantum Monte Carlo (FCIQMC) method, to compute reference excitations on an extensive set of small- and medium-size organic molecules. Although expensive, the approach can reach the FCI limit in Slater determinant spaces of more than 10^30 dimensions, well beyond the applicability of conventional CI. \n\nThe proposed study will be of very high value to current and future developments in electronic structure methods for excited states, as for instance in the design of better approximate density functionals. In addition, this work will provide the applicant with the necessary knowledge to further successfully proceed in the study of complex photo-sensitive bio-systems.", "project_members": [ { "role": "Project leader", "member_id": 135576, "last_name": "Filippi", "degree_pre_nominal": "prof. dr.", "initials": "C.", "first_name": "Claudia", "organisation": "Universiteit Twente||Faculty of Science and Technology (TNW)||Applied Physics||Biomolecular Electronic Structure (BES)", "organisation_id": 79708, "ror": "https://ror.org/006hf6230", "active": false }, { "role": "Main Applicant", "member_id": 135576, "last_name": "Filippi", "degree_pre_nominal": "prof. dr.", "initials": "C.", "first_name": "Claudia", "organisation": "Universiteit Twente||Faculty of Science and Technology (TNW)||Applied Physics||Biomolecular Electronic Structure (BES)", "organisation_id": 79708, "ror": "https://ror.org/006hf6230", "active": true }, { "role": "Co-applicant", "member_id": 233335, "last_name": "Alavi", "degree_pre_nominal": "prof.", "initials": "A.", "first_name": "Ali", "organisation": "University of Cambridge||Yusuf Hamied Department of Chemistry||Trinity College", "organisation_id": 47856, "ror": "-", "active": true } ], "products": [ { "title": "Full Configuration Interaction excitations of ethene and butadiene: Resolution of an ancient question", "year": 2012, "edition": "8", "start": 4441, "end": 4451, "type": "Wetenschappelijk artikel", "journal_title": "J. Chem. Theory Comp.", "authors": [ { "last_name": "Alavi", "initials": "A.", "first_name": "Ali", "role": "Auteur", "index_number": 4 }, { "last_name": "Filippi", "initials": "C.", "first_name": "Claudia", "role": "Auteur", "index_number": 5 }, { "last_name": "Daday", "initials": "C.", "first_name": "Csaba", "role": "Auteur", "index_number": 1 }, { "last_name": "Smartt", "initials": "S.", "first_name": "Steve", "role": "Auteur", "index_number": 2 }, { "last_name": "Booth", "initials": "G. H.", "role": "Auteur", "index_number": 3 } ] } ] } ] }