DOI: 10.1063/1.1642592. Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators

Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators

10.1063/1.1642592

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The performance of some kinetic energy density (τ) dependent functionals in predicting the effective Heisenberg exchange has been explored using the KNiF3 and K2NiF4 insulators as case examples. Our results show that this new generation of functionals represents an important improvement with respect to the current local and gradient corrected functionals yielding a semi-quantitative description of the antiferromagnetic coupling without the need of hybrid approaches thus avoiding the calculation of exact, Hartree–Fock exchange. This feature opens a wide field of application especially in solid state.

Authors 3

Ilaria Ciofini (first)
Francesc Illas (additional)
Carlo Adamo (additional)

References 63 Referenced 49

{'key': '2024021021484678000_r1'}
{'key': '2024021021484678000_r2'}
{'key': '2024021021484678000_r3', 'first-page': '4', 'volume': '36', 'year': '1999', 'journal-title': 'Adv. Quantum Chem.'} / Adv. Quantum Chem. (1999)
10.1103/RevModPhys.61.433 / Rev. Mod. Phys. (1989)
10.1103/PhysRevLett.79.1539 / Phys. Rev. Lett. (1997)
10.1063/1.475636 / J. Chem. Phys. (1998)
10.1063/1.464913 / J. Chem. Phys. (1993)
10.1021/jp9711757 / J. Phys. Chem. (1997)
10.1063/1.475428 / J. Chem. Phys. (1998)
10.1021/ic9812306 / Inorg. Chem. (1999)
10.1103/PhysRevB.65.155102 / Phys. Rev. B (2002)
{'key': '2024021021484678000_r12', 'first-page': '9983', 'volume': '103', 'year': '2000', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A (2000)
10.1021/ja961199b / J. Am. Chem. Soc. (1997)
10.1021/ic000521n / Inorg. Chem. (2000)
10.1007/s002140000133 / Theor. Chem. Acc. (2000)
{'key': '2024021021484678000_r16', 'first-page': '014404', 'volume': '63', 'year': '2001', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (2001)
10.1103/PhysRevB.63.214520 / Phys. Rev. B (2001)
10.1016/S0009-2614(01)00846-6 / Chem. Phys. Lett. (2001)
10.1103/PhysRevB.65.224521 / Phys. Rev. B (2002)
10.1016/S0009-2614(97)00651-9 / Chem. Phys. Lett. (1997)
10.1063/1.1446022 / J. Chem. Phys. (2002)
10.1063/1.476577 / J. Chem. Phys. (1998)
10.1103/PhysRevLett.82.2544 / Phys. Rev. Lett. (1999)
10.1063/1.1321309 / J. Chem. Phys. (2000)
10.1063/1.470829 / J. Chem. Phys. (1996)
{'key': '2024021021484678000_r26'}
10.1063/1.480838 / J. Chem. Phys. (2000)
10.1021/jp011334t / J. Phys. Chem. A (2001)
10.1103/PhysRevB.61.5141 / Phys. Rev. B (2000)
10.1063/1.1337861 / J. Chem. Phys. (2001)
10.1063/1.1521432 / J. Chem. Phys. (2002)
10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8 / Int. J. Quantum Chem. (1999)
10.1103/PhysRevB.55.4129 / Phys. Rev. B (1997)
10.1103/PhysRevB.59.R6593 / Phys. Rev. B (1999)
10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B (1988)
10.1063/1.477267 / J. Chem. Phys. (1998)
10.1080/00268970010018431 / Mol. Phys. (2001)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
{'key': '2024021021484678000_r39a', 'first-page': '1396', 'volume': '78', 'year': '1997', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. (1997)
10.1063/1.464304 / J. Chem. Phys. (1993)
10.1063/1.478522 / J. Chem. Phys. (1999)
10.1103/PhysRev.81.385 / Phys. Rev. (1951)
10.1139/p80-159 / Can. J. Phys. (1980)
10.1063/1.465825 / J. Chem. Phys. (1993)
10.1063/1.448799 / J. Chem. Phys. (1985)
{'key': '2024021021484678000_r46'}
10.1063/1.440939 / J. Chem. Phys. (1981)
10.1016/0301-0104(86)80192-6 / Chem. Phys. (1986)
10.1016/0009-2614(89)85017-1 / Chem. Phys. Lett. (1989)
10.1103/PhysRevLett.71.3549 / Phys. Rev. Lett. (1993)
10.1063/1.466769 / J. Chem. Phys. (1994)
10.1063/1.1342758 / J. Chem. Phys. (2001)
{'key': '2024021021484678000_r53', 'first-page': '5179', 'volume': '60', 'year': '1999', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1999)
10.1016/S0009-2614(00)00183-4 / Chem. Phys. Lett. (2000)
10.1103/PhysRevB.66.014448 / Phys. Rev. B (2002)
10.1103/PhysRevLett.84.1579 / Phys. Rev. Lett. (2000)
10.1103/PhysRev.164.736 / Phys. Rev. (1967)
10.1080/00018739700101558 / Adv. Phys. (1974)
10.1063/1.1430740 / J. Chem. Phys. (2002)
10.1063/1.1446024 / J. Chem. Phys. (2002)
10.1063/1.1630021 / J. Chem. Phys. (2004)
10.1016/j.cplett.2003.08.033 / Chem. Phys. Lett. (2003)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 18, 2004, 6:10 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:49 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 5:10 p.m.)
Issued	21 years, 6 months ago (Feb. 22, 2004)
Published	21 years, 6 months ago (Feb. 22, 2004)
Published Print	21 years, 6 months ago (Feb. 22, 2004)

Funders 0

None

BibTeX

@article{Ciofini_2004, title={Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1642592}, DOI={10.1063/1.1642592}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ciofini, Ilaria and Illas, Francesc and Adamo, Carlo}, year={2004}, month=feb, pages={3811–3816} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T22:10:47Z",
    "timestamp": 1707603047486
  },
  "reference-count": 63,
  "publisher": "AIP Publishing",
  "issue": "8",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2004,
        2,
        22
      ]
    ]
  },
  "abstract": "<jats:p>The performance of some kinetic energy density (\u03c4) dependent functionals in predicting the effective Heisenberg exchange has been explored using the KNiF3 and K2NiF4 insulators as case examples. Our results show that this new generation of functionals represents an important improvement with respect to the current local and gradient corrected functionals yielding a semi-quantitative description of the antiferromagnetic coupling without the need of hybrid approaches thus avoiding the calculation of exact, Hartree\u2013Fock exchange. This feature opens a wide field of application especially in solid state.</jats:p>",
  "DOI": "10.1063/1.1642592",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        2,
        18
      ]
    ],
    "date-time": "2004-02-18T23:10:08Z",
    "timestamp": 1077145808000
  },
  "page": "3811-3816",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 49,
  "title": "Performance of the \u03c4-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators",
  "prefix": "10.1063",
  "volume": "120",
  "author": [
    {
      "given": "Ilaria",
      "family": "Ciofini",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Ecole Nationale Sup\u00e9rieure de Chimie de Paris, Laboratoire d\u2019Electrochimie et Chimie Analytique, UMR CNRS-ENSCP No. 7575, 11 rue P. et M. Curie, F-75231\u2009Paris Cedex 05, France"
        }
      ]
    },
    {
      "given": "Francesc",
      "family": "Illas",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Departament de Qu\u0131\u0301mica F\u0131\u0301sica & Centre Especial de Recerca en Qu\u0131\u0301mica Te\u00f2rica, Universitat de Barcelona & Parc Cient\u0131\u0301fic de Barcelona, C/Mart\u0131\u0301 i Franques 1, 08028\u2009Barcelona, Spain"
        }
      ]
    },
    {
      "given": "Carlo",
      "family": "Adamo",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Ecole Nationale Sup\u00e9rieure de Chimie de Paris, Laboratoire d\u2019Electrochimie et Chimie Analytique, UMR CNRS-ENSCP No. 7575, 11 rue P. et M. Curie, F-75231\u2009Paris Cedex 05, France"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021021484678000_r1"
    },
    {
      "key": "2024021021484678000_r2"
    },
    {
      "key": "2024021021484678000_r3",
      "first-page": "4",
      "volume": "36",
      "year": "1999",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "2024021021484678000_r4",
      "doi-asserted-by": "crossref",
      "first-page": "433",
      "DOI": "10.1103/RevModPhys.61.433",
      "volume": "61",
      "year": "1989",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "2024021021484678000_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1539",
      "DOI": "10.1103/PhysRevLett.79.1539",
      "volume": "79",
      "year": "1997",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021021484678000_r6",
      "doi-asserted-by": "crossref",
      "first-page": "2519",
      "DOI": "10.1063/1.475636",
      "volume": "108",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r7",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r8",
      "doi-asserted-by": "crossref",
      "first-page": "7860",
      "DOI": "10.1021/jp9711757",
      "volume": "101",
      "year": "1997",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021021484678000_r9",
      "doi-asserted-by": "crossref",
      "first-page": "664",
      "DOI": "10.1063/1.475428",
      "volume": "108",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1996",
      "DOI": "10.1021/ic9812306",
      "volume": "38",
      "year": "1999",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "2024021021484678000_r11",
      "doi-asserted-by": "crossref",
      "first-page": "155102",
      "DOI": "10.1103/PhysRevB.65.155102",
      "volume": "65",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r12",
      "first-page": "9983",
      "volume": "103",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2024021021484678000_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1297",
      "DOI": "10.1021/ja961199b",
      "volume": "119",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021021484678000_r14",
      "doi-asserted-by": "crossref",
      "first-page": "4560",
      "DOI": "10.1021/ic000521n",
      "volume": "39",
      "year": "2000",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "2024021021484678000_r15",
      "doi-asserted-by": "crossref",
      "first-page": "265",
      "DOI": "10.1007/s002140000133",
      "volume": "104",
      "year": "2000",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "2024021021484678000_r16",
      "first-page": "014404",
      "volume": "63",
      "year": "2001",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r17",
      "doi-asserted-by": "crossref",
      "first-page": "214520",
      "DOI": "10.1103/PhysRevB.63.214520",
      "volume": "63",
      "year": "2001",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r18",
      "doi-asserted-by": "crossref",
      "first-page": "183",
      "DOI": "10.1016/S0009-2614(01)00846-6",
      "volume": "345",
      "year": "2001",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021021484678000_r19",
      "doi-asserted-by": "crossref",
      "first-page": "224521",
      "DOI": "10.1103/PhysRevB.65.224521",
      "volume": "65",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r20",
      "doi-asserted-by": "crossref",
      "first-page": "242",
      "DOI": "10.1016/S0009-2614(97)00651-9",
      "volume": "274",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021021484678000_r21",
      "doi-asserted-by": "crossref",
      "first-page": "3980",
      "DOI": "10.1063/1.1446022",
      "volume": "116",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r22",
      "doi-asserted-by": "crossref",
      "first-page": "400",
      "DOI": "10.1063/1.476577",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r23",
      "doi-asserted-by": "crossref",
      "first-page": "2544",
      "DOI": "10.1103/PhysRevLett.82.2544",
      "volume": "82",
      "year": "1999",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021021484678000_r24",
      "doi-asserted-by": "crossref",
      "first-page": "10013",
      "DOI": "10.1063/1.1321309",
      "volume": "113",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r25",
      "doi-asserted-by": "crossref",
      "first-page": "1040",
      "DOI": "10.1063/1.470829",
      "volume": "104",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r26"
    },
    {
      "key": "2024021021484678000_r27",
      "doi-asserted-by": "crossref",
      "first-page": "2643",
      "DOI": "10.1063/1.480838",
      "volume": "112",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r28",
      "doi-asserted-by": "crossref",
      "first-page": "9014",
      "DOI": "10.1021/jp011334t",
      "volume": "105",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2024021021484678000_r29",
      "doi-asserted-by": "crossref",
      "first-page": "5141",
      "DOI": "10.1103/PhysRevB.61.5141",
      "volume": "61",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r30",
      "doi-asserted-by": "crossref",
      "first-page": "2541",
      "DOI": "10.1063/1.1337861",
      "volume": "114",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r31",
      "doi-asserted-by": "crossref",
      "first-page": "10465",
      "DOI": "10.1063/1.1521432",
      "volume": "117",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r32",
      "doi-asserted-by": "crossref",
      "first-page": "889",
      "DOI": "10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8",
      "volume": "75",
      "year": "1999",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024021021484678000_r33",
      "doi-asserted-by": "crossref",
      "first-page": "4129",
      "DOI": "10.1103/PhysRevB.55.4129",
      "volume": "55",
      "year": "1997",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r34",
      "doi-asserted-by": "crossref",
      "first-page": "R6593",
      "DOI": "10.1103/PhysRevB.59.R6593",
      "volume": "59",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r35",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021021484678000_r36",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r37",
      "doi-asserted-by": "crossref",
      "first-page": "6264",
      "DOI": "10.1063/1.477267",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r38",
      "doi-asserted-by": "crossref",
      "first-page": "403",
      "DOI": "10.1080/00268970010018431",
      "volume": "99",
      "year": "2001",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021021484678000_r39",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021021484678000_r39a",
      "first-page": "1396",
      "volume": "78",
      "year": "1997",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021021484678000_r40",
      "doi-asserted-by": "crossref",
      "first-page": "1372",
      "DOI": "10.1063/1.464304",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r41",
      "doi-asserted-by": "crossref",
      "first-page": "6158",
      "DOI": "10.1063/1.478522",
      "volume": "110",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r42",
      "doi-asserted-by": "crossref",
      "first-page": "385",
      "DOI": "10.1103/PhysRev.81.385",
      "volume": "81",
      "year": "1951",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021021484678000_r43",
      "doi-asserted-by": "crossref",
      "first-page": "1200",
      "DOI": "10.1139/p80-159",
      "volume": "58",
      "year": "1980",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024021021484678000_r44",
      "doi-asserted-by": "crossref",
      "first-page": "6818",
      "DOI": "10.1063/1.465825",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r45",
      "doi-asserted-by": "crossref",
      "first-page": "270",
      "DOI": "10.1063/1.448799",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r46"
    },
    {
      "key": "2024021021484678000_r47",
      "doi-asserted-by": "crossref",
      "first-page": "5737",
      "DOI": "10.1063/1.440939",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r48",
      "doi-asserted-by": "crossref",
      "first-page": "131",
      "DOI": "10.1016/0301-0104(86)80192-6",
      "volume": "109",
      "year": "1986",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021021484678000_r49",
      "doi-asserted-by": "crossref",
      "first-page": "210",
      "DOI": "10.1016/0009-2614(89)85017-1",
      "volume": "164",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021021484678000_r50",
      "doi-asserted-by": "crossref",
      "first-page": "3549",
      "DOI": "10.1103/PhysRevLett.71.3549",
      "volume": "71",
      "year": "1993",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021021484678000_r51",
      "doi-asserted-by": "crossref",
      "first-page": "8257",
      "DOI": "10.1063/1.466769",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r52",
      "doi-asserted-by": "crossref",
      "first-page": "2887",
      "DOI": "10.1063/1.1342758",
      "volume": "114",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r53",
      "first-page": "5179",
      "volume": "60",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r54",
      "doi-asserted-by": "crossref",
      "first-page": "625",
      "DOI": "10.1016/S0009-2614(00)00183-4",
      "volume": "319",
      "year": "2000",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021021484678000_r55",
      "doi-asserted-by": "crossref",
      "first-page": "014448",
      "DOI": "10.1103/PhysRevB.66.014448",
      "volume": "66",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021021484678000_r56",
      "doi-asserted-by": "crossref",
      "first-page": "1579",
      "DOI": "10.1103/PhysRevLett.84.1579",
      "volume": "84",
      "year": "2000",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021021484678000_r57",
      "doi-asserted-by": "crossref",
      "first-page": "736",
      "DOI": "10.1103/PhysRev.164.736",
      "volume": "164",
      "year": "1967",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021021484678000_r58",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1080/00018739700101558",
      "volume": "23",
      "year": "1974",
      "journal-title": "Adv. Phys."
    },
    {
      "key": "2024021021484678000_r59",
      "doi-asserted-by": "crossref",
      "first-page": "2728",
      "DOI": "10.1063/1.1430740",
      "volume": "116",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r60",
      "doi-asserted-by": "crossref",
      "first-page": "3985",
      "DOI": "10.1063/1.1446024",
      "volume": "116",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r61",
      "doi-asserted-by": "crossref",
      "first-page": "18",
      "DOI": "10.1063/1.1630021",
      "volume": "120",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021021484678000_r62",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1016/j.cplett.2003.08.033",
      "volume": "379",
      "year": "2003",
      "journal-title": "Chem. Phys. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/120/8/3811/19038833/3811_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/120/8/3811/19038833/3811_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T21:49:37Z",
    "timestamp": 1707601777000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/120/8/3811/186227/Performance-of-the-dependent-functionals-in"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2004,
        2,
        22
      ]
    ]
  },
  "references-count": 63,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          2004,
          2,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1642592",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2004,
        2,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2004,
        2,
        22
      ]
    ]
  }
}