DOI: 10.1016/j.cpc.2014.08.023. Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

10.1016/j.cpc.2014.08.023

Crossref journal-article

Elsevier BV

Computer Physics Communications (78)

Bibliography

Karasiev, V. V., Sjostrom, T., & Trickey, S. B. (2014). Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso. Computer Physics Communications, 185(12), 3240â3249.

Authors 3

Valentin V. Karasiev (first)
Travis Sjostrom (additional)
S.B. Trickey (additional)

References 58 Referenced 68

10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn (1965)
10.1103/PhysRevB.48.2081 / Phys. Rev. B by Barnett (1993)
{'key': '10.1016/j.cpc.2014.08.023_br000015', 'series-title': 'Modern Methods and Algorithms of Quantum Chemistry', 'first-page': '301', 'article-title': 'Ab initio molecular dynamics: Theory and implementation', 'volume': 'vol. 1', 'author': 'Marx', 'year': '2000'} / Modern Methods and Algorithms of Quantum Chemistry / Ab initio molecular dynamics: Theory and implementation by Marx (2000)
10.1146/annurev.physchem.53.090401.105737 / Annu. Rev. Phys. Chem. by Tse (2002)
{'year': '2009', 'series-title': 'Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods', 'author': 'Marx', 'key': '10.1016/j.cpc.2014.08.023_br000025'} / Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Marx (2009)
T.D. Kühne, Ab-Initio Molecular Dynamics. arXiv:1201.5945 [physics.chem-ph].
L.A. Collins, (Los Alamos National Lab), Equilibrium and Non-equilibrium Orbital-free Molecular Dynamics Simulations at Extreme Conditions, CECAM Workshop, Paris, 05 Sept. 2012.
D.O. Gericke, (Univ. Warwick) Effective Interactions and Ion Dynamics in Warm Dense Matter, Invited Talk I8, Physics of Non-ideal Plasmas 14, Rostock Germany, 11 Sept. 2012.
10.1063/1.1321308 / J. Chem. Phys. by Kin-Lic Chan (2001)
10.1016/j.cpc.2012.06.016 / Comput. Phys. Commun. by Karasiev (2012)
10.1103/PhysRevLett.69.446 / Phys. Rev. Lett. by Zérah (1992)
10.1103/PhysRevE.73.016403 / Phys. Rev. E by Lambert (2006)
10.1103/PhysRevE.77.026402 / Phys. Rev. E by Lambert (2008)
10.1016/j.cpc.2008.07.002 / Comput. Phys. Commun. by Ho (2008)
10.1016/j.cpc.2010.09.001 / Comput. Phys. Commun. by Hung (2010)
Version 7.6 of the AbInit code [54] has what appears to be developer-level support of OF-DFT at the simplest finite-T Thomas–Fermi level. In private communication, E. Bylaska has informed us that some zero-T OF-DFT support is in the developer version of the periodic, plane wave package of the NWChem suite [55].
10.1017/S0305004100011683 / Proc. Cambridge Phil. Soc. by Thomas (1927)
{'key': '10.1016/j.cpc.2014.08.023_br000090', 'first-page': '602', 'volume': '6', 'author': 'Fermi', 'year': '1927', 'journal-title': 'Atti Accad. Nazl. Lincei'} / Atti Accad. Nazl. Lincei by Fermi (1927)
10.1007/BF01337700 / Z. Phys. by von Weizsäcker (1935)
{'key': '10.1016/j.cpc.2014.08.023_br000100', 'series-title': 'Theoretical Methods in Condensed Phase Chemistry', 'first-page': '117', 'article-title': 'Orbital-free kinetic-energy density functional theory', 'author': 'Wang', 'year': '2000'} / Theoretical Methods in Condensed Phase Chemistry / Orbital-free kinetic-energy density functional theory by Wang (2000)
10.1007/s10820-006-9019-8 / J. Comput.-Aided Mat. Des. by Karasiev (2006)
10.1103/PhysRevB.80.245120 / Phys. Rev. B by Karasiev (2009)
10.1103/PhysRevB.86.115101 / Phys. Rev. B by Karasiev (2012)
10.1103/PhysRevB.88.161108 / Phys. Rev. B by Karasiev (2013)
10.1103/PhysRevLett.112.076403 / Phys. Rev. Lett. by Karasiev (2014)
10.1103/PhysRevA.30.2619 / Phys. Rev. A by Perrot (1984)
10.1103/PhysRevB.62.16536 / Phys. Rev. B by Perrot (2000)
10.1103/PhysRevB.67.079901 / Phys. Rev. B by Perrot (2003)
{'key': '10.1016/j.cpc.2014.08.023_br000140', 'first-page': '395502', 'volume': '21', 'author': 'Giannozzi', 'year': '2009', 'journal-title': 'J. Phys.: Condens. Matter.'} / J. Phys.: Condens. Matter. by Giannozzi (2009)
{'key': '10.1016/j.cpc.2014.08.023_br000145', 'series-title': 'Frontiers and Challenges in Warm Dense Matter', 'first-page': '61', 'article-title': 'Innovations in finite-temperature density functionals', 'volume': 'vol. 96', 'author': 'Karasiev', 'year': '2014'} / Frontiers and Challenges in Warm Dense Matter / Innovations in finite-temperature density functionals by Karasiev (2014)
10.1103/PhysRev.137.A1441 / Phys. Rev. by Mermin (1965)
10.1016/0003-4916(88)90271-0 / Ann. Physics by Stoitsov (1988)
10.1103/PhysRev.56.340 / Phys. Rev. by Feynman (1939)
{'year': '1937', 'series-title': 'Einfuhrung in die Quantenchemie', 'author': 'Hellman', 'key': '10.1016/j.cpc.2014.08.023_sbref32b'} / Einfuhrung in die Quantenchemie by Hellman (1937)
10.1103/PhysRev.75.1561 / Phys. Rev. by Feynman (1949)
10.1016/0375-9474(85)90071-5 / Nuclear Phys. A by Bartel (1985)
10.1103/PhysRevLett.106.186406 / Phys. Rev. Lett. by Constantin (2011)
10.1002/qua.10306 / Int. J. Quantum Chem. by Tran (2002)
10.1103/PhysRevA.20.586 / Phys. Rev. A by Perrot (1979)
10.1103/PhysRevB.23.5048 / Phys. Rev. B by Perdew (1981)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew (1996)
10.1103/PhysRevE.86.056704 / Phys. Rev. E by Karasiev (2012)
10.1103/PhysRevLett.110.146405 / Phys. Rev. Lett. by Brown (2013)
Sensitivity of Pressure to the Accuracy of Evaluation of the Exchange-Correlation Free-energy Potential, V.V. Karasiev, T. Sjostrom, and S.B. Trickey, U. Florida, March 2013 (unpublished).
10.1139/p80-159 / Can. J. Phys. by Vosko (1980)
10.1088/0022-3719/4/14/022 / J. Phys. C by Hedin (1971)
10.1088/0305-4608/10/8/010 / J. Phys. F by MacDonald (1980)
10.1103/PhysRev.152.603 / Phys. Rev. by Heine (1966)
10.1080/14786436408222957 / Phil. Mag. by Heine (1964)
10.1103/PhysRevB.7.1295 / Phys. Rev. B by Topp (1973)
{'key': '10.1016/j.cpc.2014.08.023_br000245', 'first-page': '351', 'volume': '2', 'author': 'Goodwin', 'year': '1990', 'journal-title': 'J. Phys.: Condens. Matter.'} / J. Phys.: Condens. Matter. by Goodwin (1990)
10.1103/PhysRevB.45.13196 / Phys. Rev. B by Wang (1992)
http://www.qtp.ufl.edu/ofdft/research/computation.shtml.
10.1109/JPROC.2004.840301 / Proc. IEEE by Frigio (2005)
10.1016/j.cplett.2009.04.059 / Chem. Phys. Lett. by Hung (2009)
10.1016/j.cpc.2009.07.007 / Comput. Phys. Commun. by Gonze (2009)
10.1524/zkri.220.5.558.65066 / Zeit. Kristallogr. by Gonze (2005)
10.1016/j.cpc.2010.04.018 / Comput. Phys. Commun. by Valieva (2010)

Dates

Type	When
Created	10 years, 11 months ago (Sept. 16, 2014, 1:39 a.m.)
Deposited	3 years, 4 months ago (April 16, 2022, 10:50 p.m.)
Indexed	1 week, 4 days ago (Aug. 26, 2025, 2:28 a.m.)
Issued	10 years, 9 months ago (Dec. 1, 2014)
Published	10 years, 9 months ago (Dec. 1, 2014)
Published Print	10 years, 9 months ago (Dec. 1, 2014)

Funders 3

US Dept. of Energy TMS program 10.13039/100000015 U.S. Department of Energy
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards1
1. DE-SC0002139
DOE Office of Fusion Energy Sciences (FES) 10.13039/100006207 Fusion Energy Sciences
Region: Americas
gov (National government)
Labels3
1. Office of Fusion Energy Sciences
2. Department of Energy's Office of Fusion Energy Sciences
3. FES
NNSA of the US DOE 10.13039/100006168 National Nuclear Security Administration
Region: Americas
gov (National government)
Labels8
1. U.S. National Nuclear Security Administration
2. Department of Energy's National Nuclear Security Administration
3. Department of Energy/National Nuclear Security Administration
4. National Nuclear Security Administration (NNSA), DOE
5. NNSA
6. DOE NNSA
7. DOE - NNSA
8. DOE/NNSA
Awards1
1. DE-AC52-06NA25396

BibTeX

@article{Karasiev_2014, title={Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso}, volume={185}, ISSN={0010-4655}, url={http://dx.doi.org/10.1016/j.cpc.2014.08.023}, DOI={10.1016/j.cpc.2014.08.023}, number={12}, journal={Computer Physics Communications}, publisher={Elsevier BV}, author={Karasiev, Valentin V. and Sjostrom, Travis and Trickey, S.B.}, year={2014}, month=dec, pages={3240–3249} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        26
      ]
    ],
    "date-time": "2025-08-26T06:28:14Z",
    "timestamp": 1756189694637,
    "version": "3.37.3"
  },
  "reference-count": 58,
  "publisher": "Elsevier BV",
  "issue": "12",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2014,
            12,
            1
          ]
        ],
        "date-time": "2014-12-01T00:00:00Z",
        "timestamp": 1417392000000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    },
    {
      "start": {
        "date-parts": [
          [
            2015,
            12,
            25
          ]
        ],
        "date-time": "2015-12-25T00:00:00Z",
        "timestamp": 1451001600000
      },
      "content-version": "am",
      "delay-in-days": 389,
      "URL": "http://www.elsevier.com/open-access/userlicense/1.0/"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/100000015",
      "name": "US\u00a0Dept.\u00a0of Energy TMS program",
      "doi-asserted-by": "publisher",
      "award": [
        "DE-SC0002139"
      ],
      "id": [
        {
          "id": "10.13039/100000015",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100006207",
      "name": "DOE Office of Fusion Energy Sciences (FES)",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/100006207",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100006168",
      "name": "NNSA of the US DOE",
      "doi-asserted-by": "publisher",
      "award": [
        "DE-AC52-06NA25396"
      ],
      "id": [
        {
          "id": "10.13039/100006168",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [
      "elsevier.com",
      "sciencedirect.com"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2014,
        12
      ]
    ]
  },
  "DOI": "10.1016/j.cpc.2014.08.023",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2014,
        9,
        16
      ]
    ],
    "date-time": "2014-09-16T05:39:54Z",
    "timestamp": 1410845994000
  },
  "page": "3240-3249",
  "update-policy": "https://doi.org/10.1016/elsevier_cm_policy",
  "source": "Crossref",
  "is-referenced-by-count": 68,
  "title": "Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso",
  "prefix": "10.1016",
  "volume": "185",
  "author": [
    {
      "given": "Valentin V.",
      "family": "Karasiev",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Travis",
      "family": "Sjostrom",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "S.B.",
      "family": "Trickey",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/j.cpc.2014.08.023_br000005",
      "doi-asserted-by": "crossref",
      "first-page": "A1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn",
      "year": "1965",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000010",
      "doi-asserted-by": "crossref",
      "first-page": "2081",
      "DOI": "10.1103/PhysRevB.48.2081",
      "volume": "48",
      "author": "Barnett",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000015",
      "series-title": "Modern Methods and Algorithms of Quantum Chemistry",
      "first-page": "301",
      "article-title": "Ab initio molecular dynamics: Theory and implementation",
      "volume": "vol. 1",
      "author": "Marx",
      "year": "2000"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000020",
      "doi-asserted-by": "crossref",
      "first-page": "249",
      "DOI": "10.1146/annurev.physchem.53.090401.105737",
      "volume": "53",
      "author": "Tse",
      "year": "2002",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "year": "2009",
      "series-title": "Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods",
      "author": "Marx",
      "key": "10.1016/j.cpc.2014.08.023_br000025"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000030",
      "unstructured": "T.D. K\u00fchne, Ab-Initio Molecular Dynamics. arXiv:1201.5945 \u00a0[physics.chem-ph]."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000035",
      "unstructured": "L.A. Collins, (Los Alamos National Lab), Equilibrium and Non-equilibrium Orbital-free Molecular Dynamics Simulations at Extreme Conditions, CECAM Workshop, Paris, 05 Sept. 2012."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000040",
      "unstructured": "D.O. Gericke, (Univ. Warwick) Effective Interactions and Ion Dynamics in Warm Dense Matter, Invited Talk I8, Physics of Non-ideal Plasmas 14, Rostock Germany, 11 Sept. 2012."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000045",
      "doi-asserted-by": "crossref",
      "first-page": "631",
      "DOI": "10.1063/1.1321308",
      "volume": "114",
      "author": "Kin-Lic Chan",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000050",
      "doi-asserted-by": "crossref",
      "first-page": "2519",
      "DOI": "10.1016/j.cpc.2012.06.016",
      "volume": "183",
      "author": "Karasiev",
      "year": "2012",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000055",
      "doi-asserted-by": "crossref",
      "first-page": "446",
      "DOI": "10.1103/PhysRevLett.69.446",
      "volume": "69",
      "author": "Z\u00e9rah",
      "year": "1992",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000060",
      "doi-asserted-by": "crossref",
      "first-page": "016403",
      "DOI": "10.1103/PhysRevE.73.016403",
      "volume": "73",
      "author": "Lambert",
      "year": "2006",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000065",
      "doi-asserted-by": "crossref",
      "first-page": "026402",
      "DOI": "10.1103/PhysRevE.77.026402",
      "volume": "77",
      "author": "Lambert",
      "year": "2008",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000070",
      "doi-asserted-by": "crossref",
      "first-page": "839",
      "DOI": "10.1016/j.cpc.2008.07.002",
      "volume": "179",
      "author": "Ho",
      "year": "2008",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000075",
      "doi-asserted-by": "crossref",
      "first-page": "2208",
      "DOI": "10.1016/j.cpc.2010.09.001",
      "volume": "181",
      "author": "Hung",
      "year": "2010",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000080",
      "unstructured": "Version 7.6 of the AbInit code\u00a0 [54] has what appears to be developer-level support of OF-DFT at the simplest finite-T Thomas\u2013Fermi level. In private communication, E. Bylaska has informed us that some zero-T OF-DFT support is in the developer version of the periodic, plane wave package of the NWChem suite\u00a0 [55]."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000085",
      "doi-asserted-by": "crossref",
      "first-page": "542",
      "DOI": "10.1017/S0305004100011683",
      "volume": "23",
      "author": "Thomas",
      "year": "1927",
      "journal-title": "Proc. Cambridge Phil. Soc."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000090",
      "first-page": "602",
      "volume": "6",
      "author": "Fermi",
      "year": "1927",
      "journal-title": "Atti Accad. Nazl. Lincei"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000095",
      "doi-asserted-by": "crossref",
      "first-page": "431",
      "DOI": "10.1007/BF01337700",
      "volume": "96",
      "author": "von Weizs\u00e4cker",
      "year": "1935",
      "journal-title": "Z. Phys."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000100",
      "series-title": "Theoretical Methods in Condensed Phase Chemistry",
      "first-page": "117",
      "article-title": "Orbital-free kinetic-energy density functional theory",
      "author": "Wang",
      "year": "2000"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000105",
      "doi-asserted-by": "crossref",
      "first-page": "111",
      "DOI": "10.1007/s10820-006-9019-8",
      "volume": "13",
      "author": "Karasiev",
      "year": "2006",
      "journal-title": "J. Comput.-Aided Mat. Des."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000110",
      "doi-asserted-by": "crossref",
      "first-page": "245120",
      "DOI": "10.1103/PhysRevB.80.245120",
      "volume": "80",
      "author": "Karasiev",
      "year": "2009",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000115",
      "doi-asserted-by": "crossref",
      "first-page": "115101",
      "DOI": "10.1103/PhysRevB.86.115101",
      "volume": "86",
      "author": "Karasiev",
      "year": "2012",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000120",
      "doi-asserted-by": "crossref",
      "first-page": "161108(R)",
      "DOI": "10.1103/PhysRevB.88.161108",
      "volume": "88",
      "author": "Karasiev",
      "year": "2013",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000125",
      "doi-asserted-by": "crossref",
      "first-page": "076403",
      "DOI": "10.1103/PhysRevLett.112.076403",
      "volume": "112",
      "author": "Karasiev",
      "year": "2014",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000130",
      "doi-asserted-by": "crossref",
      "first-page": "2619",
      "DOI": "10.1103/PhysRevA.30.2619",
      "volume": "30",
      "author": "Perrot",
      "year": "1984",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_sbref27a",
      "doi-asserted-by": "crossref",
      "first-page": "16536",
      "DOI": "10.1103/PhysRevB.62.16536",
      "volume": "62",
      "author": "Perrot",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_sbref27b",
      "doi-asserted-by": "crossref",
      "first-page": "079901",
      "DOI": "10.1103/PhysRevB.67.079901",
      "volume": "67",
      "author": "Perrot",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000140",
      "first-page": "395502",
      "volume": "21",
      "author": "Giannozzi",
      "year": "2009",
      "journal-title": "J. Phys.: Condens. Matter."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000145",
      "series-title": "Frontiers and Challenges in Warm Dense Matter",
      "first-page": "61",
      "article-title": "Innovations in finite-temperature density functionals",
      "volume": "vol. 96",
      "author": "Karasiev",
      "year": "2014"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000150",
      "doi-asserted-by": "crossref",
      "first-page": "A1441",
      "DOI": "10.1103/PhysRev.137.A1441",
      "volume": "137",
      "author": "Mermin",
      "year": "1965",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000155",
      "doi-asserted-by": "crossref",
      "first-page": "121",
      "DOI": "10.1016/0003-4916(88)90271-0",
      "volume": "185",
      "author": "Stoitsov",
      "year": "1988",
      "journal-title": "Ann. Physics"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_sbref32a",
      "doi-asserted-by": "crossref",
      "first-page": "340",
      "DOI": "10.1103/PhysRev.56.340",
      "volume": "56",
      "author": "Feynman",
      "year": "1939",
      "journal-title": "Phys. Rev."
    },
    {
      "year": "1937",
      "series-title": "Einfuhrung in die Quantenchemie",
      "author": "Hellman",
      "key": "10.1016/j.cpc.2014.08.023_sbref32b"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000165",
      "doi-asserted-by": "crossref",
      "first-page": "1561",
      "DOI": "10.1103/PhysRev.75.1561",
      "volume": "75",
      "author": "Feynman",
      "year": "1949",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000170",
      "doi-asserted-by": "crossref",
      "first-page": "263",
      "DOI": "10.1016/0375-9474(85)90071-5",
      "volume": "445",
      "author": "Bartel",
      "year": "1985",
      "journal-title": "Nuclear Phys. A"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000175",
      "doi-asserted-by": "crossref",
      "first-page": "186406",
      "DOI": "10.1103/PhysRevLett.106.186406",
      "volume": "106",
      "author": "Constantin",
      "year": "2011",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000180",
      "doi-asserted-by": "crossref",
      "first-page": "441",
      "DOI": "10.1002/qua.10306",
      "volume": "89",
      "author": "Tran",
      "year": "2002",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000185",
      "doi-asserted-by": "crossref",
      "first-page": "586",
      "DOI": "10.1103/PhysRevA.20.586",
      "volume": "20",
      "author": "Perrot",
      "year": "1979",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000190",
      "doi-asserted-by": "crossref",
      "first-page": "5048",
      "DOI": "10.1103/PhysRevB.23.5048",
      "volume": "23",
      "author": "Perdew",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000195",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000200",
      "doi-asserted-by": "crossref",
      "first-page": "056704",
      "DOI": "10.1103/PhysRevE.86.056704",
      "volume": "86",
      "author": "Karasiev",
      "year": "2012",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000205",
      "doi-asserted-by": "crossref",
      "first-page": "146405",
      "DOI": "10.1103/PhysRevLett.110.146405",
      "volume": "110",
      "author": "Brown",
      "year": "2013",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000210",
      "unstructured": "Sensitivity of Pressure to the Accuracy of Evaluation of the Exchange-Correlation Free-energy Potential, V.V. Karasiev, T. Sjostrom, and S.B. Trickey, U. Florida, March 2013 (unpublished)."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000215",
      "doi-asserted-by": "crossref",
      "first-page": "1200",
      "DOI": "10.1139/p80-159",
      "volume": "58",
      "author": "Vosko",
      "year": "1980",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000220",
      "doi-asserted-by": "crossref",
      "first-page": "2064",
      "DOI": "10.1088/0022-3719/4/14/022",
      "volume": "4",
      "author": "Hedin",
      "year": "1971",
      "journal-title": "J. Phys. C"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000225",
      "doi-asserted-by": "crossref",
      "first-page": "1719",
      "DOI": "10.1088/0305-4608/10/8/010",
      "volume": "10",
      "author": "MacDonald",
      "year": "1980",
      "journal-title": "J. Phys. F"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000230",
      "doi-asserted-by": "crossref",
      "first-page": "603",
      "DOI": "10.1103/PhysRev.152.603",
      "volume": "152",
      "author": "Heine",
      "year": "1966",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000235",
      "doi-asserted-by": "crossref",
      "first-page": "451",
      "DOI": "10.1080/14786436408222957",
      "volume": "9",
      "author": "Heine",
      "year": "1964",
      "journal-title": "Phil. Mag."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000240",
      "doi-asserted-by": "crossref",
      "first-page": "1295",
      "DOI": "10.1103/PhysRevB.7.1295",
      "volume": "7",
      "author": "Topp",
      "year": "1973",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000245",
      "first-page": "351",
      "volume": "2",
      "author": "Goodwin",
      "year": "1990",
      "journal-title": "J. Phys.: Condens. Matter."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000250",
      "doi-asserted-by": "crossref",
      "first-page": "13196",
      "DOI": "10.1103/PhysRevB.45.13196",
      "volume": "45",
      "author": "Wang",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000255",
      "unstructured": "http://www.qtp.ufl.edu/ofdft/research/computation.shtml."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000260",
      "doi-asserted-by": "crossref",
      "first-page": "216",
      "DOI": "10.1109/JPROC.2004.840301",
      "volume": "93",
      "author": "Frigio",
      "year": "2005",
      "journal-title": "Proc. IEEE"
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000265",
      "doi-asserted-by": "crossref",
      "first-page": "163",
      "DOI": "10.1016/j.cplett.2009.04.059",
      "volume": "475",
      "author": "Hung",
      "year": "2009",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_sbref54a",
      "doi-asserted-by": "crossref",
      "first-page": "2582",
      "DOI": "10.1016/j.cpc.2009.07.007",
      "volume": "180",
      "author": "Gonze",
      "year": "2009",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_sbref54b",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1524/zkri.220.5.558.65066",
      "volume": "220",
      "author": "Gonze",
      "year": "2005",
      "journal-title": "Zeit. Kristallogr."
    },
    {
      "key": "10.1016/j.cpc.2014.08.023_br000275",
      "doi-asserted-by": "crossref",
      "first-page": "1477",
      "DOI": "10.1016/j.cpc.2010.04.018",
      "volume": "181",
      "author": "Valieva",
      "year": "2010",
      "journal-title": "Comput. Phys. Commun."
    }
  ],
  "container-title": "Computer Physics Communications",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S001046551400304X?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S001046551400304X?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2022,
        4,
        17
      ]
    ],
    "date-time": "2022-04-17T02:50:31Z",
    "timestamp": 1650163831000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S001046551400304X"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2014,
        12
      ]
    ]
  },
  "references-count": 58,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          2014,
          12
        ]
      ]
    }
  },
  "alternative-id": [
    "S001046551400304X"
  ],
  "URL": "http://dx.doi.org/10.1016/j.cpc.2014.08.023",
  "relation": {},
  "ISSN": [
    "0010-4655"
  ],
  "subject": [],
  "container-title-short": "Computer Physics Communications",
  "published": {
    "date-parts": [
      [
        2014,
        12
      ]
    ]
  },
  "assertion": [
    {
      "value": "Elsevier",
      "name": "publisher",
      "label": "This article is maintained by"
    },
    {
      "value": "Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso",
      "name": "articletitle",
      "label": "Article Title"
    },
    {
      "value": "Computer Physics Communications",
      "name": "journaltitle",
      "label": "Journal Title"
    },
    {
      "value": "https://doi.org/10.1016/j.cpc.2014.08.023",
      "name": "articlelink",
      "label": "CrossRef DOI link to publisher maintained version"
    },
    {
      "value": "article",
      "name": "content_type",
      "label": "Content Type"
    },
    {
      "value": "Copyright \u00a9 2014 Elsevier B.V. All rights reserved.",
      "name": "copyright",
      "label": "Copyright"
    }
  ]
}