An accurate exchange energy functional in excited-state density functional theory

Name: Work Video:
Duration: 3 min 30 s
Description: An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the ground-state. It takes care of the state-dependence of the energy functional and leads to highly accurate excitation energies.
Prasanjit Samal; Manoj K. Harbola
{'id': 'https://openalex.org/W4297729575', 'doi': 'https://doi.org/10.48550/arxiv.cond-mat/0410361', 'title': 'An accurate exchange energy functional in excited-state density functional theory', 'display_name': 'An accurate exchange energy functional in excited-state density functional theory', 'publication_year': 2004, 'publication_date': '2004-01-01', 'ids': {'openalex': 'https://openalex.org/W4297729575', 'doi': 'https://doi.org/10.48550/arxiv.cond-mat/0410361'}, 'language': 'en', 'primary_location': {'is_oa': True, 'landing_page_url': 'https://arxiv.org/abs/cond-mat/0410361', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306400194', 'display_name': 'arXiv (Cornell University)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I205783295', 'host_organization_name': 'Cornell University', 'host_organization_lineage': ['https://openalex.org/I205783295'], 'host_organization_lineage_names': ['Cornell University'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, 'type': 'preprint', 'type_crossref': 'posted-content', 'indexed_in': ['arxiv', 'datacite'], 'open_access': {'is_oa': True, 'oa_status': 'green', 'oa_url': 'https://arxiv.org/abs/cond-mat/0410361', 'any_repository_has_fulltext': True}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5083462958', 'display_name': 'Prasanjit Samal', 'orcid': 'https://orcid.org/0000-0002-0234-8831'}, 'institutions': [], 'countries': [], 'is_corresponding': False, 'raw_author_name': 'Samal, Prasanjit', 'raw_affiliation_strings': [], 'affiliations': []}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5013164526', 'display_name': 'Manoj K. Harbola', 'orcid': 'https://orcid.org/0000-0002-7597-9060'}, 'institutions': [], 'countries': [], 'is_corresponding': False, 'raw_author_name': 'Harbola, Manoj K.', 'raw_affiliation_strings': [], 'affiliations': []}], 'institution_assertions': [], 'countries_distinct_count': 0, 'institutions_distinct_count': 0, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': None, 'has_fulltext': False, 'cited_by_count': 0, 'citation_normalized_percentile': {'value': 0.0, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 0, 'max': 61}, 'biblio': {'volume': None, 'issue': None, 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10002', 'display_name': 'Advanced Chemical Physics Studies', 'score': 0.9983, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T10002', 'display_name': 'Advanced Chemical Physics Studies', 'score': 0.9983, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10913', 'display_name': 'Molecular Junctions and Nanostructures', 'score': 0.9961, 'subfield': {'id': 'https://openalex.org/subfields/2208', 'display_name': 'Electrical and Electronic Engineering'}, 'field': {'id': 'https://openalex.org/fields/22', 'display_name': 'Engineering'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T11177', 'display_name': 'Spectroscopy and Quantum Chemical Studies', 'score': 0.9931, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/formalism', 'display_name': 'Formalism (music)', 'score': 0.61684227}, {'id': 'https://openalex.org/keywords/functional-theory', 'display_name': 'Functional theory', 'score': 0.55882245}, {'id': 'https://openalex.org/keywords/energy-functional', 'display_name': 'Energy functional', 'score': 0.55484974}, {'id': 'https://openalex.org/keywords/energy-exchange', 'display_name': 'Energy exchange', 'score': 0.46355477}], 'concepts': [{'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.86201537}, {'id': 'https://openalex.org/C181500209', 'wikidata': 'https://www.wikidata.org/wiki/Q215328', 'display_name': 'Excited state', 'level': 2, 'score': 0.85767883}, {'id': 'https://openalex.org/C20853536', 'wikidata': 'https://www.wikidata.org/wiki/Q4120992', 'display_name': 'Time-dependent density functional theory', 'level': 3, 'score': 0.701386}, {'id': 'https://openalex.org/C22693506', 'wikidata': 'https://www.wikidata.org/wiki/Q3075290', 'display_name': 'Hybrid functional', 'level': 3, 'score': 0.65934193}, {'id': 'https://openalex.org/C73301696', 'wikidata': 'https://www.wikidata.org/wiki/Q5469984', 'display_name': 'Formalism (music)', 'level': 3, 'score': 0.61684227}, {'id': 'https://openalex.org/C83581075', 'wikidata': 'https://www.wikidata.org/wiki/Q1361503', 'display_name': 'Excitation', 'level': 2, 'score': 0.5863325}, {'id': 'https://openalex.org/C2993125243', 'wikidata': 'https://www.wikidata.org/wiki/Q1474048', 'display_name': 'Functional theory', 'level': 3, 'score': 0.55882245}, {'id': 'https://openalex.org/C191640071', 'wikidata': 'https://www.wikidata.org/wiki/Q5377056', 'display_name': 'Energy functional', 'level': 2, 'score': 0.55484974}, {'id': 'https://openalex.org/C69523127', 'wikidata': 'https://www.wikidata.org/wiki/Q4480008', 'display_name': 'Ground state', 'level': 2, 'score': 0.4994495}, {'id': 'https://openalex.org/C104970782', 'wikidata': 'https://www.wikidata.org/wiki/Q7100054', 'display_name': 'Orbital-free density functional theory', 'level': 4, 'score': 0.48720115}, {'id': 'https://openalex.org/C184779094', 'wikidata': 'https://www.wikidata.org/wiki/Q26383', 'display_name': 'Atomic physics', 'level': 1, 'score': 0.4800728}, {'id': 'https://openalex.org/C2986766689', 'wikidata': 'https://www.wikidata.org/wiki/Q676081', 'display_name': 'Energy exchange', 'level': 2, 'score': 0.46355477}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.44400227}, {'id': 'https://openalex.org/C48103436', 'wikidata': 'https://www.wikidata.org/wiki/Q599031', 'display_name': 'State (computer science)', 'level': 2, 'score': 0.44383582}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.29009646}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.14307824}, {'id': 'https://openalex.org/C11413529', 'wikidata': 'https://www.wikidata.org/wiki/Q8366', 'display_name': 'Algorithm', 'level': 1, 'score': 0.069325924}, {'id': 'https://openalex.org/C142362112', 'wikidata': 'https://www.wikidata.org/wiki/Q735', 'display_name': 'Art', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C558565934', 'wikidata': 'https://www.wikidata.org/wiki/Q2743', 'display_name': 'Musical', 'level': 2, 'score': 0.0}, {'id': 'https://openalex.org/C91586092', 'wikidata': 'https://www.wikidata.org/wiki/Q757520', 'display_name': 'Atmospheric sciences', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C153349607', 'wikidata': 'https://www.wikidata.org/wiki/Q36649', 'display_name': 'Visual arts', 'level': 1, 'score': 0.0}], 'mesh': [], 'locations_count': 3, 'locations': [{'is_oa': True, 'landing_page_url': 'https://arxiv.org/abs/cond-mat/0410361', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306400194', 'display_name': 'arXiv (Cornell University)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I205783295', 'host_organization_name': 'Cornell University', 'host_organization_lineage': ['https://openalex.org/I205783295'], 'host_organization_lineage_names': ['Cornell University'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'http://arxiv.org/abs/cond-mat/0410361', 'pdf_url': 'http://arxiv.org/pdf/cond-mat/0410361', 'source': {'id': 'https://openalex.org/S4306400194', 'display_name': 'arXiv (Cornell University)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I205783295', 'host_organization_name': 'Cornell University', 'host_organization_lineage': ['https://openalex.org/I205783295'], 'host_organization_lineage_names': ['Cornell University'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://api.datacite.org/dois/10.48550/arxiv.cond-mat/0410361', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4393179698', 'display_name': 'DataCite API', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I4210145204', 'host_organization_name': 'DataCite', 'host_organization_lineage': ['https://openalex.org/I4210145204'], 'host_organization_lineage_names': ['DataCite'], 'type': 'metadata'}, 'license': None, 'license_id': None, 'version': None}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'https://arxiv.org/abs/cond-mat/0410361', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306400194', 'display_name': 'arXiv (Cornell University)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I205783295', 'host_organization_name': 'Cornell University', 'host_organization_lineage': ['https://openalex.org/I205783295'], 'host_organization_lineage_names': ['Cornell University'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, 'sustainable_development_goals': [{'display_name': 'Affordable and clean energy', 'id': 'https://metadata.un.org/sdg/7', 'score': 0.9}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 0, 'referenced_works': [], 'related_works': ['https://openalex.org/W4297729575', 'https://openalex.org/W4292316381', 'https://openalex.org/W4289667350', 'https://openalex.org/W4281787971', 'https://openalex.org/W4226028023', 'https://openalex.org/W4200635520', 'https://openalex.org/W2139060521', 'https://openalex.org/W2103454124', 'https://openalex.org/W2013110429', 'https://openalex.org/W103696570'], 'abstract_inverted_index': {'An': [0], 'exchange': [1], 'energy': [2, 40], 'functional': [3, 19, 28, 41], 'is': [4, 20], 'proposed': [5], 'and': [6, 42], 'tested': [7], 'for': [8, 29], 'obtaining': [9], 'a': [10], 'class': [11], 'of': [12, 24, 35, 38], 'excited-state': [13, 22], 'energies': [14], 'using': [15], 'density-functional': [16], 'formalism.': [17], 'The': [18], 'the': [21, 25, 30, 36, 39], 'counterpart': [23], 'local-density': [26], 'approximation': [27], 'ground-state.': [31], 'It': [32], 'takes': [33], 'care': [34], 'state-dependence': [37], 'leads': [43], 'to': [44], 'highly': [45], 'accurate': [46], 'excitation': [47], 'energies.': [48]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W4297729575', 'counts_by_year': [], 'updated_date': '2024-12-09T20:59:29.841562', 'created_date': '2022-09-30'}
Publication Information

Basic Information

Access and Citation

AI Researcher Chatbot

Primary Location

Authors

Topics

Keywords

Related Works
