Correcting dispersion corrections with density-corrected DFT Article Swipe
Minhyeok Lee
,
Byeongjae Kim
,
Mingyu Sim
,
Mihira Sogal
,
Youngsam Kim
,
Hayoung Yu
,
Kieron Burke
,
Eunji Sim
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2
Almost all empirical parameterizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT (D2C-DFT), a dual-calibration approach that accounts for density delocalization errors when parametrizing dispersion interactions. We simply exclude density-sensitive reactions from the training data. We find a significant reduction in both errors and variation among several semilocal functionals and their global hybrids when tailored dispersion corrections are employed with Hartree-Fock densities.
Related Topics
Concepts
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2
- https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdf
- OA Status
- gold
- References
- 97
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4401101145
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4401101145Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2Digital Object Identifier
- Title
-
Correcting dispersion corrections with density-corrected DFTWork title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-07-29Full publication date if available
- Authors
-
Minhyeok Lee, Byeongjae Kim, Mingyu Sim, Mihira Sogal, Youngsam Kim, Hayoung Yu, Kieron Burke, Eunji SimList of authors in order
- Landing page
-
https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2Publisher landing page
- PDF URL
-
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdfDirect link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdfDirect OA link when available
- Concepts
-
Dispersion (optics), Mixing (physics), Density functional theory, Calibration, Hybrid functional, Statistical physics, Reduction (mathematics), Delocalized electron, Computational physics, Physics, Mathematics, Quantum mechanics, GeometryTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
0Total citation count in OpenAlex
- References (count)
-
97Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4401101145 |
|---|---|
| doi | https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2 |
| ids.doi | https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2 |
| ids.openalex | https://openalex.org/W4401101145 |
| fwci | 0.0 |
| type | preprint |
| title | Correcting dispersion corrections with density-corrected DFT |
| awards[0].id | https://openalex.org/G189103518 |
| awards[0].funder_id | https://openalex.org/F4320322120 |
| awards[0].display_name | |
| awards[0].funder_award_id | 2020R1A2C2007468 |
| awards[0].funder_display_name | National Research Foundation of Korea |
| awards[1].id | https://openalex.org/G66826006 |
| awards[1].funder_id | https://openalex.org/F4320334877 |
| awards[1].display_name | |
| awards[1].funder_award_id | RS-2023-00219144 |
| awards[1].funder_display_name | Korea Environmental Industry and Technology Institute |
| biblio.issue | |
| biblio.volume | |
| biblio.last_page | |
| biblio.first_page | |
| topics[0].id | https://openalex.org/T10002 |
| topics[0].field.id | https://openalex.org/fields/31 |
| topics[0].field.display_name | Physics and Astronomy |
| topics[0].score | 0.9991999864578247 |
| topics[0].domain.id | https://openalex.org/domains/3 |
| topics[0].domain.display_name | Physical Sciences |
| topics[0].subfield.id | https://openalex.org/subfields/3107 |
| topics[0].subfield.display_name | Atomic and Molecular Physics, and Optics |
| topics[0].display_name | Advanced Chemical Physics Studies |
| topics[1].id | https://openalex.org/T11177 |
| topics[1].field.id | https://openalex.org/fields/31 |
| topics[1].field.display_name | Physics and Astronomy |
| topics[1].score | 0.998199999332428 |
| topics[1].domain.id | https://openalex.org/domains/3 |
| topics[1].domain.display_name | Physical Sciences |
| topics[1].subfield.id | https://openalex.org/subfields/3107 |
| topics[1].subfield.display_name | Atomic and Molecular Physics, and Optics |
| topics[1].display_name | Spectroscopy and Quantum Chemical Studies |
| topics[2].id | https://openalex.org/T11809 |
| topics[2].field.id | https://openalex.org/fields/16 |
| topics[2].field.display_name | Chemistry |
| topics[2].score | 0.9977999925613403 |
| topics[2].domain.id | https://openalex.org/domains/3 |
| topics[2].domain.display_name | Physical Sciences |
| topics[2].subfield.id | https://openalex.org/subfields/1607 |
| topics[2].subfield.display_name | Spectroscopy |
| topics[2].display_name | Advanced NMR Techniques and Applications |
| funders[0].id | https://openalex.org/F4320322120 |
| funders[0].ror | https://ror.org/013aysd81 |
| funders[0].display_name | National Research Foundation of Korea |
| funders[1].id | https://openalex.org/F4320334877 |
| funders[1].ror | https://ror.org/022r1q746 |
| funders[1].display_name | Korea Environmental Industry and Technology Institute |
| is_xpac | False |
| apc_list | |
| apc_paid | |
| concepts[0].id | https://openalex.org/C177562468 |
| concepts[0].level | 2 |
| concepts[0].score | 0.7926055192947388 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q182893 |
| concepts[0].display_name | Dispersion (optics) |
| concepts[1].id | https://openalex.org/C138777275 |
| concepts[1].level | 2 |
| concepts[1].score | 0.6643134355545044 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q6884054 |
| concepts[1].display_name | Mixing (physics) |
| concepts[2].id | https://openalex.org/C152365726 |
| concepts[2].level | 2 |
| concepts[2].score | 0.6156322956085205 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q1048589 |
| concepts[2].display_name | Density functional theory |
| concepts[3].id | https://openalex.org/C165838908 |
| concepts[3].level | 2 |
| concepts[3].score | 0.5646623373031616 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q736777 |
| concepts[3].display_name | Calibration |
| concepts[4].id | https://openalex.org/C22693506 |
| concepts[4].level | 3 |
| concepts[4].score | 0.5492002964019775 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q3075290 |
| concepts[4].display_name | Hybrid functional |
| concepts[5].id | https://openalex.org/C121864883 |
| concepts[5].level | 1 |
| concepts[5].score | 0.48910075426101685 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q677916 |
| concepts[5].display_name | Statistical physics |
| concepts[6].id | https://openalex.org/C111335779 |
| concepts[6].level | 2 |
| concepts[6].score | 0.4779405891895294 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q3454686 |
| concepts[6].display_name | Reduction (mathematics) |
| concepts[7].id | https://openalex.org/C70050531 |
| concepts[7].level | 2 |
| concepts[7].score | 0.4277834892272949 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q899089 |
| concepts[7].display_name | Delocalized electron |
| concepts[8].id | https://openalex.org/C30475298 |
| concepts[8].level | 1 |
| concepts[8].score | 0.42034676671028137 |
| concepts[8].wikidata | https://www.wikidata.org/wiki/Q909554 |
| concepts[8].display_name | Computational physics |
| concepts[9].id | https://openalex.org/C121332964 |
| concepts[9].level | 0 |
| concepts[9].score | 0.4078846871852875 |
| concepts[9].wikidata | https://www.wikidata.org/wiki/Q413 |
| concepts[9].display_name | Physics |
| concepts[10].id | https://openalex.org/C33923547 |
| concepts[10].level | 0 |
| concepts[10].score | 0.2702576518058777 |
| concepts[10].wikidata | https://www.wikidata.org/wiki/Q395 |
| concepts[10].display_name | Mathematics |
| concepts[11].id | https://openalex.org/C62520636 |
| concepts[11].level | 1 |
| concepts[11].score | 0.2543908357620239 |
| concepts[11].wikidata | https://www.wikidata.org/wiki/Q944 |
| concepts[11].display_name | Quantum mechanics |
| concepts[12].id | https://openalex.org/C2524010 |
| concepts[12].level | 1 |
| concepts[12].score | 0.0 |
| concepts[12].wikidata | https://www.wikidata.org/wiki/Q8087 |
| concepts[12].display_name | Geometry |
| keywords[0].id | https://openalex.org/keywords/dispersion |
| keywords[0].score | 0.7926055192947388 |
| keywords[0].display_name | Dispersion (optics) |
| keywords[1].id | https://openalex.org/keywords/mixing |
| keywords[1].score | 0.6643134355545044 |
| keywords[1].display_name | Mixing (physics) |
| keywords[2].id | https://openalex.org/keywords/density-functional-theory |
| keywords[2].score | 0.6156322956085205 |
| keywords[2].display_name | Density functional theory |
| keywords[3].id | https://openalex.org/keywords/calibration |
| keywords[3].score | 0.5646623373031616 |
| keywords[3].display_name | Calibration |
| keywords[4].id | https://openalex.org/keywords/hybrid-functional |
| keywords[4].score | 0.5492002964019775 |
| keywords[4].display_name | Hybrid functional |
| keywords[5].id | https://openalex.org/keywords/statistical-physics |
| keywords[5].score | 0.48910075426101685 |
| keywords[5].display_name | Statistical physics |
| keywords[6].id | https://openalex.org/keywords/reduction |
| keywords[6].score | 0.4779405891895294 |
| keywords[6].display_name | Reduction (mathematics) |
| keywords[7].id | https://openalex.org/keywords/delocalized-electron |
| keywords[7].score | 0.4277834892272949 |
| keywords[7].display_name | Delocalized electron |
| keywords[8].id | https://openalex.org/keywords/computational-physics |
| keywords[8].score | 0.42034676671028137 |
| keywords[8].display_name | Computational physics |
| keywords[9].id | https://openalex.org/keywords/physics |
| keywords[9].score | 0.4078846871852875 |
| keywords[9].display_name | Physics |
| keywords[10].id | https://openalex.org/keywords/mathematics |
| keywords[10].score | 0.2702576518058777 |
| keywords[10].display_name | Mathematics |
| keywords[11].id | https://openalex.org/keywords/quantum-mechanics |
| keywords[11].score | 0.2543908357620239 |
| keywords[11].display_name | Quantum mechanics |
| language | en |
| locations[0].id | doi:10.26434/chemrxiv-2024-jrfqg-v2 |
| locations[0].is_oa | True |
| locations[0].source | |
| locations[0].license | cc-by-nc-nd |
| locations[0].pdf_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdf |
| locations[0].version | acceptedVersion |
| locations[0].raw_type | posted-content |
| locations[0].license_id | https://openalex.org/licenses/cc-by-nc-nd |
| locations[0].is_accepted | True |
| locations[0].is_published | False |
| locations[0].raw_source_name | |
| locations[0].landing_page_url | https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2 |
| indexed_in | crossref |
| authorships[0].author.id | https://openalex.org/A5041952535 |
| authorships[0].author.orcid | https://orcid.org/0009-0002-7858-351X |
| authorships[0].author.display_name | Minhyeok Lee |
| authorships[0].countries | KR |
| authorships[0].affiliations[0].institution_ids | https://openalex.org/I193775966 |
| authorships[0].affiliations[0].raw_affiliation_string | Yonsei University |
| authorships[0].institutions[0].id | https://openalex.org/I193775966 |
| authorships[0].institutions[0].ror | https://ror.org/01wjejq96 |
| authorships[0].institutions[0].type | education |
| authorships[0].institutions[0].lineage | https://openalex.org/I193775966 |
| authorships[0].institutions[0].country_code | KR |
| authorships[0].institutions[0].display_name | Yonsei University |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Minhyeok Lee |
| authorships[0].is_corresponding | False |
| authorships[0].raw_affiliation_strings | Yonsei University |
| authorships[1].author.id | https://openalex.org/A5088571105 |
| authorships[1].author.orcid | https://orcid.org/0009-0005-6672-6976 |
| authorships[1].author.display_name | Byeongjae Kim |
| authorships[1].countries | KR |
| authorships[1].affiliations[0].institution_ids | https://openalex.org/I193775966 |
| authorships[1].affiliations[0].raw_affiliation_string | Yonsei University |
| authorships[1].institutions[0].id | https://openalex.org/I193775966 |
| authorships[1].institutions[0].ror | https://ror.org/01wjejq96 |
| authorships[1].institutions[0].type | education |
| authorships[1].institutions[0].lineage | https://openalex.org/I193775966 |
| authorships[1].institutions[0].country_code | KR |
| authorships[1].institutions[0].display_name | Yonsei University |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Byeongjae Kim |
| authorships[1].is_corresponding | False |
| authorships[1].raw_affiliation_strings | Yonsei University |
| authorships[2].author.id | https://openalex.org/A5025300106 |
| authorships[2].author.orcid | https://orcid.org/0009-0004-1446-0689 |
| authorships[2].author.display_name | Mingyu Sim |
| authorships[2].countries | KR |
| authorships[2].affiliations[0].institution_ids | https://openalex.org/I193775966 |
| authorships[2].affiliations[0].raw_affiliation_string | Yonsei University |
| authorships[2].institutions[0].id | https://openalex.org/I193775966 |
| authorships[2].institutions[0].ror | https://ror.org/01wjejq96 |
| authorships[2].institutions[0].type | education |
| authorships[2].institutions[0].lineage | https://openalex.org/I193775966 |
| authorships[2].institutions[0].country_code | KR |
| authorships[2].institutions[0].display_name | Yonsei University |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Mingyu Sim |
| authorships[2].is_corresponding | False |
| authorships[2].raw_affiliation_strings | Yonsei University |
| authorships[3].author.id | https://openalex.org/A5097357070 |
| authorships[3].author.orcid | |
| authorships[3].author.display_name | Mihira Sogal |
| authorships[3].countries | US |
| authorships[3].affiliations[0].institution_ids | https://openalex.org/I204250578 |
| authorships[3].affiliations[0].raw_affiliation_string | University of California, Irvine |
| authorships[3].institutions[0].id | https://openalex.org/I204250578 |
| authorships[3].institutions[0].ror | https://ror.org/04gyf1771 |
| authorships[3].institutions[0].type | education |
| authorships[3].institutions[0].lineage | https://openalex.org/I204250578 |
| authorships[3].institutions[0].country_code | US |
| authorships[3].institutions[0].display_name | University of California, Irvine |
| authorships[3].author_position | middle |
| authorships[3].raw_author_name | Mihira Sogal |
| authorships[3].is_corresponding | False |
| authorships[3].raw_affiliation_strings | University of California, Irvine |
| authorships[4].author.id | https://openalex.org/A5101607947 |
| authorships[4].author.orcid | https://orcid.org/0000-0001-8020-0130 |
| authorships[4].author.display_name | Youngsam Kim |
| authorships[4].countries | KR |
| authorships[4].affiliations[0].institution_ids | https://openalex.org/I193775966 |
| authorships[4].affiliations[0].raw_affiliation_string | Yonsei University |
| authorships[4].institutions[0].id | https://openalex.org/I193775966 |
| authorships[4].institutions[0].ror | https://ror.org/01wjejq96 |
| authorships[4].institutions[0].type | education |
| authorships[4].institutions[0].lineage | https://openalex.org/I193775966 |
| authorships[4].institutions[0].country_code | KR |
| authorships[4].institutions[0].display_name | Yonsei University |
| authorships[4].author_position | middle |
| authorships[4].raw_author_name | Youngsam Kim |
| authorships[4].is_corresponding | False |
| authorships[4].raw_affiliation_strings | Yonsei University |
| authorships[5].author.id | https://openalex.org/A5028387953 |
| authorships[5].author.orcid | https://orcid.org/0000-0003-3272-6503 |
| authorships[5].author.display_name | Hayoung Yu |
| authorships[5].countries | KR |
| authorships[5].affiliations[0].institution_ids | https://openalex.org/I193775966 |
| authorships[5].affiliations[0].raw_affiliation_string | Yonsei University |
| authorships[5].institutions[0].id | https://openalex.org/I193775966 |
| authorships[5].institutions[0].ror | https://ror.org/01wjejq96 |
| authorships[5].institutions[0].type | education |
| authorships[5].institutions[0].lineage | https://openalex.org/I193775966 |
| authorships[5].institutions[0].country_code | KR |
| authorships[5].institutions[0].display_name | Yonsei University |
| authorships[5].author_position | middle |
| authorships[5].raw_author_name | Hayoung Yu |
| authorships[5].is_corresponding | False |
| authorships[5].raw_affiliation_strings | Yonsei University |
| authorships[6].author.id | https://openalex.org/A5082307304 |
| authorships[6].author.orcid | https://orcid.org/0000-0002-6159-0054 |
| authorships[6].author.display_name | Kieron Burke |
| authorships[6].countries | US |
| authorships[6].affiliations[0].institution_ids | https://openalex.org/I204250578 |
| authorships[6].affiliations[0].raw_affiliation_string | University of California, Irvine |
| authorships[6].institutions[0].id | https://openalex.org/I204250578 |
| authorships[6].institutions[0].ror | https://ror.org/04gyf1771 |
| authorships[6].institutions[0].type | education |
| authorships[6].institutions[0].lineage | https://openalex.org/I204250578 |
| authorships[6].institutions[0].country_code | US |
| authorships[6].institutions[0].display_name | University of California, Irvine |
| authorships[6].author_position | middle |
| authorships[6].raw_author_name | Kieron Burke |
| authorships[6].is_corresponding | False |
| authorships[6].raw_affiliation_strings | University of California, Irvine |
| authorships[7].author.id | https://openalex.org/A5015184859 |
| authorships[7].author.orcid | https://orcid.org/0000-0002-4139-0960 |
| authorships[7].author.display_name | Eunji Sim |
| authorships[7].countries | KR |
| authorships[7].affiliations[0].institution_ids | https://openalex.org/I193775966 |
| authorships[7].affiliations[0].raw_affiliation_string | Yonsei University |
| authorships[7].institutions[0].id | https://openalex.org/I193775966 |
| authorships[7].institutions[0].ror | https://ror.org/01wjejq96 |
| authorships[7].institutions[0].type | education |
| authorships[7].institutions[0].lineage | https://openalex.org/I193775966 |
| authorships[7].institutions[0].country_code | KR |
| authorships[7].institutions[0].display_name | Yonsei University |
| authorships[7].author_position | last |
| authorships[7].raw_author_name | Eunji Sim |
| authorships[7].is_corresponding | False |
| authorships[7].raw_affiliation_strings | Yonsei University |
| has_content.pdf | True |
| has_content.grobid_xml | False |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdf |
| open_access.oa_status | gold |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-10-10T00:00:00 |
| display_name | Correcting dispersion corrections with density-corrected DFT |
| has_fulltext | False |
| is_retracted | False |
| updated_date | 2025-11-06T03:46:38.306776 |
| primary_topic.id | https://openalex.org/T10002 |
| primary_topic.field.id | https://openalex.org/fields/31 |
| primary_topic.field.display_name | Physics and Astronomy |
| primary_topic.score | 0.9991999864578247 |
| primary_topic.domain.id | https://openalex.org/domains/3 |
| primary_topic.domain.display_name | Physical Sciences |
| primary_topic.subfield.id | https://openalex.org/subfields/3107 |
| primary_topic.subfield.display_name | Atomic and Molecular Physics, and Optics |
| primary_topic.display_name | Advanced Chemical Physics Studies |
| related_works | https://openalex.org/W2071965345, https://openalex.org/W3127016026, https://openalex.org/W1991357896, https://openalex.org/W2056258795, https://openalex.org/W1981189860, https://openalex.org/W2963802160, https://openalex.org/W2027226851, https://openalex.org/W2018369371, https://openalex.org/W2005532699, https://openalex.org/W4390490992 |
| cited_by_count | 0 |
| locations_count | 1 |
| best_oa_location.id | doi:10.26434/chemrxiv-2024-jrfqg-v2 |
| best_oa_location.is_oa | True |
| best_oa_location.source | |
| best_oa_location.license | cc-by-nc-nd |
| best_oa_location.pdf_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdf |
| best_oa_location.version | acceptedVersion |
| best_oa_location.raw_type | posted-content |
| best_oa_location.license_id | https://openalex.org/licenses/cc-by-nc-nd |
| best_oa_location.is_accepted | True |
| best_oa_location.is_published | False |
| best_oa_location.raw_source_name | |
| best_oa_location.landing_page_url | https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2 |
| primary_location.id | doi:10.26434/chemrxiv-2024-jrfqg-v2 |
| primary_location.is_oa | True |
| primary_location.source | |
| primary_location.license | cc-by-nc-nd |
| primary_location.pdf_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a45c0c01103d79c5d19fb0/original/correcting-dispersion-corrections-with-density-corrected-dft.pdf |
| primary_location.version | acceptedVersion |
| primary_location.raw_type | posted-content |
| primary_location.license_id | https://openalex.org/licenses/cc-by-nc-nd |
| primary_location.is_accepted | True |
| primary_location.is_published | False |
| primary_location.raw_source_name | |
| primary_location.landing_page_url | https://doi.org/10.26434/chemrxiv-2024-jrfqg-v2 |
| publication_date | 2024-07-29 |
| publication_year | 2024 |
| referenced_works | https://openalex.org/W2050480585, https://openalex.org/W4220739009, https://openalex.org/W2541750647, https://openalex.org/W2437103227, https://openalex.org/W2046242051, https://openalex.org/W2230728100, https://openalex.org/W2037570317, https://openalex.org/W2020072134, https://openalex.org/W2288881701, https://openalex.org/W1981049088, https://openalex.org/W2052816952, https://openalex.org/W1981368803, https://openalex.org/W1988320534, https://openalex.org/W4232244681, https://openalex.org/W4220775549, https://openalex.org/W2148284063, https://openalex.org/W2028054907, https://openalex.org/W1645422644, https://openalex.org/W2086458318, https://openalex.org/W630096507, https://openalex.org/W2162748153, https://openalex.org/W2336270984, https://openalex.org/W3048054565, https://openalex.org/W2006077442, https://openalex.org/W3118336733, https://openalex.org/W2336134352, https://openalex.org/W1973069220, https://openalex.org/W3102994515, https://openalex.org/W4389389479, https://openalex.org/W2158393027, https://openalex.org/W4384522715, https://openalex.org/W2086957099, https://openalex.org/W3135320558, https://openalex.org/W2051094745, https://openalex.org/W2002322198, https://openalex.org/W4385442082, https://openalex.org/W2766033847, https://openalex.org/W3091149505, https://openalex.org/W1970623278, https://openalex.org/W1994280733, https://openalex.org/W4365597501, https://openalex.org/W2148941593, https://openalex.org/W4387439680, https://openalex.org/W4282940675, https://openalex.org/W3165924623, https://openalex.org/W2069006374, https://openalex.org/W2082680372, https://openalex.org/W2042490355, https://openalex.org/W2023271753, https://openalex.org/W2084053963, https://openalex.org/W4225323859, https://openalex.org/W2003193361, https://openalex.org/W2023390323, https://openalex.org/W2149798520, https://openalex.org/W3141375249, https://openalex.org/W1988091937, https://openalex.org/W2010088852, https://openalex.org/W3042218445, https://openalex.org/W2127513957, https://openalex.org/W4395675432, https://openalex.org/W2012523318, https://openalex.org/W2066620180, https://openalex.org/W2000798385, https://openalex.org/W2180766858, https://openalex.org/W3163903566, https://openalex.org/W2057431797, https://openalex.org/W4390229567, https://openalex.org/W1995070176, https://openalex.org/W2032719166, https://openalex.org/W2150195378, https://openalex.org/W2150697053, https://openalex.org/W2893236967, https://openalex.org/W2322333511, https://openalex.org/W2795213472, https://openalex.org/W4388628313, https://openalex.org/W1988852999, https://openalex.org/W2028117546, https://openalex.org/W1980299655, https://openalex.org/W2905157911, https://openalex.org/W2235977407, https://openalex.org/W2936033307, https://openalex.org/W2898560533, https://openalex.org/W2119547517, https://openalex.org/W4390264022, https://openalex.org/W2153092157, https://openalex.org/W4283774473, https://openalex.org/W4320497305, https://openalex.org/W2066510699, https://openalex.org/W1995792670, https://openalex.org/W2008423326, https://openalex.org/W2007432258, https://openalex.org/W4220714618, https://openalex.org/W4313442129, https://openalex.org/W2567896191, https://openalex.org/W2963657244, https://openalex.org/W2322351894, https://openalex.org/W2737449748 |
| referenced_works_count | 97 |
| abstract_inverted_index.a | 26, 50 |
| abstract_inverted_index.We | 19, 39, 48 |
| abstract_inverted_index.in | 7, 53 |
| abstract_inverted_index.of | 4 |
| abstract_inverted_index.DFT | 8, 24 |
| abstract_inverted_index.all | 1 |
| abstract_inverted_index.and | 16, 22, 56, 62 |
| abstract_inverted_index.are | 70 |
| abstract_inverted_index.for | 31 |
| abstract_inverted_index.the | 45 |
| abstract_inverted_index.use | 9 |
| abstract_inverted_index.both | 54 |
| abstract_inverted_index.find | 49 |
| abstract_inverted_index.from | 44 |
| abstract_inverted_index.only | 10 |
| abstract_inverted_index.that | 29 |
| abstract_inverted_index.when | 35, 66 |
| abstract_inverted_index.with | 72 |
| abstract_inverted_index.among | 58 |
| abstract_inverted_index.data. | 47 |
| abstract_inverted_index.their | 63 |
| abstract_inverted_index.Almost | 0 |
| abstract_inverted_index.energy | 11 |
| abstract_inverted_index.errors | 34, 55 |
| abstract_inverted_index.global | 64 |
| abstract_inverted_index.mixing | 14 |
| abstract_inverted_index.simply | 40 |
| abstract_inverted_index.density | 21, 32 |
| abstract_inverted_index.errors, | 12 |
| abstract_inverted_index.errors. | 18 |
| abstract_inverted_index.exclude | 41 |
| abstract_inverted_index.hybrids | 65 |
| abstract_inverted_index.several | 59 |
| abstract_inverted_index.thereby | 13 |
| abstract_inverted_index.accounts | 30 |
| abstract_inverted_index.approach | 28 |
| abstract_inverted_index.employed | 71 |
| abstract_inverted_index.tailored | 67 |
| abstract_inverted_index.training | 46 |
| abstract_inverted_index.empirical | 2 |
| abstract_inverted_index.introduce | 20 |
| abstract_inverted_index.reactions | 43 |
| abstract_inverted_index.reduction | 52 |
| abstract_inverted_index.semilocal | 60 |
| abstract_inverted_index.variation | 57 |
| abstract_inverted_index.(D2C-DFT), | 25 |
| abstract_inverted_index.densities. | 74 |
| abstract_inverted_index.dispersion | 5, 37, 68 |
| abstract_inverted_index.functional | 15 |
| abstract_inverted_index.corrections | 6, 69 |
| abstract_inverted_index.functionals | 61 |
| abstract_inverted_index.significant | 51 |
| abstract_inverted_index.Hartree-Fock | 73 |
| abstract_inverted_index.interactions. | 38 |
| abstract_inverted_index.parametrizing | 36 |
| abstract_inverted_index.delocalization | 33 |
| abstract_inverted_index.density-driven | 17 |
| abstract_inverted_index.dual-calibration | 27 |
| abstract_inverted_index.density-sensitive | 42 |
| abstract_inverted_index.parameterizations | 3 |
| abstract_inverted_index.dispersion-corrected | 23 |
| cited_by_percentile_year | |
| countries_distinct_count | 2 |
| institutions_distinct_count | 8 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/7 |
| sustainable_development_goals[0].score | 0.8500000238418579 |
| sustainable_development_goals[0].display_name | Affordable and clean energy |
| citation_normalized_percentile.value | 0.12526605 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |