DOI: 10.1039/c5sc03443d. Modeling quantum nuclei with perturbed path integral molecular dynamics

Modeling quantum nuclei with perturbed path integral molecular dynamics

10.1039/c5sc03443d

Crossref journal-article

Royal Society of Chemistry (RSC)

Chemical Science (292)

Abstract

Here we combine perturbation theory with the Feynman–Kac imaginary-time path integral approach to quantum mechanics for modeling quantum nuclear effects.

Bibliography

Poltavsky, I., & Tkatchenko, A. (2016). Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science, 7(2), 1368â1372.

Authors 2

Igor Poltavsky (first)
Alexandre Tkatchenko (additional)

References 41 Referenced 33

10.1038/nature11770 / Nature by Booth (2013)
10.1126/science.1254419 / Science by Yang (2014)
10.1063/1.4704546 / J. Chem. Phys. by Burke (2012)
10.1063/1.4754130 / J. Chem. Phys. by Klimeš (2012)
10.1039/C5SC00410A / Chem. Sci. by Reilly (2015)
10.1021/ar500144s / Acc. Chem. Res. by Kronik (2014)
10.1021/ar500118y / Acc. Chem. Res. by Liu (2014)
10.1146/annurev.pc.37.100186.002153 / Annu. Rev. Phys. Chem. by Berner (1986)
K. E. Schmidt and D. M.Ceperley, in The Monte Carlo Method in Condensed Matter Physics, ed. K. Binder, Springer, Berlin Heidelberg, 1995, vol. 71, pp. 205–248 / The Monte Carlo Method in Condensed Matter Physics by Schmidt (1995)
M. E. Tuckerman , in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, John von Neumann Institute for Computing, Jülich, 2002, vol. 10, pp. 269–298 / Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms by Tuckerman (2002)
10.1063/1.1410117 / J. Chem. Phys. by Jang (2001)
10.1063/1.1493184 / J. Chem. Phys. by Glaesemann (2002)
10.1063/1.2013257 / J. Chem. Phys. by Yamamoto (2005)
10.1063/1.471771 / J. Chem. Phys. by Tuckerman (1996)
10.1063/1.476331 / J. Chem. Phys. by Weht (1998)
10.1016/S0009-2614(98)01326-8 / Chem. Phys. Lett. by Pavese (1999)
10.1103/PhysRevLett.91.215503 / Phys. Rev. Lett. by Chen (2003)
10.1103/PhysRevLett.101.017801 / Phys. Rev. Lett. by Morrone (2008)
10.1103/PhysRevLett.86.4946 / Phys. Rev. Lett. by Tuckerman (2001)
10.1063/1.477147 / J. Chem. Phys. by Miura (1998)
10.1126/science.275.5301.817 / Science by Tuckerman (1997)
10.1021/ja102004b / J. Am. Chem. Soc. by Pérez (2010)
10.1063/1.3609120 / J. Chem. Phys. by Pérez (2011)
10.1038/17579 / Nature by Marx (1999)
{'key': 'C5SC03443D-(cit25)/*[position()=1]', 'first-page': 'A153', 'volume': '12', 'author': 'Marx', 'year': '2000', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Marx (2000)
10.1038/nature00797 / Nature by Tuckerman (2002)
10.1073/pnas.1016653108 / Proc. Natl. Acad. Sci. U. S. A. by Li (2011)
10.1143/JPSJ.53.3765 / J. Phys. Soc. Jpn. by Takahashi (1984)
10.1016/S0375-9601(97)00003-0 / Phys. Lett. A by Chin (1997)
10.1021/ct400911m / J. Chem. Theory Comput. by Marsalek (2014)
10.1103/PhysRevLett.102.020601 / Phys. Rev. Lett. by Ceriotti (2009)
10.1103/PhysRevLett.103.030603 / Phys. Rev. Lett. by Ceriotti (2009)
L. D. Landau and E. M.Lifshitz, Statistical Physics, Butterworth-Heinemann, Oxford, 1980 / Statistical Physics by Landau (1980)
H. J. C. Berendsen , Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics, Cambridge University Press, New York, 2007 (10.1017/CBO9780511815348) / Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics by Berendsen (2007)
10.1103/PhysRev.40.749 / Phys. Rev. by Wigner (1932)
10.1103/PhysRev.41.79 / Phys. Rev. by Uhlenbeck (1932)
10.1063/1.3167790 / J. Chem. Phys. by Habershon (2009)
10.1021/ct300857j / J. Chem. Theory Comput. by Eastman (2013)
10.1016/j.cpc.2013.10.027 / Comput. Phys. Commun. by Ceriotti (2014)
10.1016/j.cpc.2009.06.022 / Comput. Phys. Commun. by Blum (2009)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew (1996)

Dates

Type	When
Created	9 years, 9 months ago (Oct. 30, 2015, 9:31 a.m.)
Deposited	1 year, 4 months ago (April 17, 2024, 5:54 p.m.)
Indexed	2 months, 1 week ago (June 12, 2025, 3:52 a.m.)
Issued	9 years, 7 months ago (Jan. 1, 2016)
Published	9 years, 7 months ago (Jan. 1, 2016)
Published Online	9 years, 7 months ago (Jan. 1, 2016)

Funders 0

None

BibTeX

@article{Poltavsky_2016, title={Modeling quantum nuclei with perturbed path integral molecular dynamics}, volume={7}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/c5sc03443d}, DOI={10.1039/c5sc03443d}, number={2}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Poltavsky, Igor and Tkatchenko, Alexandre}, year={2016}, pages={1368–1372} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        12
      ]
    ],
    "date-time": "2025-06-12T07:52:00Z",
    "timestamp": 1749714720714
  },
  "reference-count": 41,
  "publisher": "Royal Society of Chemistry (RSC)",
  "issue": "2",
  "content-domain": {
    "domain": [
      "rsc.org"
    ],
    "crossmark-restriction": true
  },
  "abstract": "<p>Here we combine perturbation theory with the Feynman\u2013Kac imaginary-time path integral approach to quantum mechanics for modeling quantum nuclear effects.</p>",
  "DOI": "10.1039/c5sc03443d",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2015,
        10,
        30
      ]
    ],
    "date-time": "2015-10-30T13:31:27Z",
    "timestamp": 1446211887000
  },
  "page": "1368-1372",
  "update-policy": "http://dx.doi.org/10.1039/rsc_crossmark_policy",
  "source": "Crossref",
  "is-referenced-by-count": 33,
  "title": "Modeling quantum nuclei with perturbed path integral molecular dynamics",
  "prefix": "10.1039",
  "volume": "7",
  "author": [
    {
      "given": "Igor",
      "family": "Poltavsky",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Fritz-Haber-Institut der Max-Planck-Gesellschaft"
        },
        {
          "name": "14195 Berlin"
        },
        {
          "name": "Germany"
        }
      ]
    },
    {
      "given": "Alexandre",
      "family": "Tkatchenko",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Fritz-Haber-Institut der Max-Planck-Gesellschaft"
        },
        {
          "name": "14195 Berlin"
        },
        {
          "name": "Germany"
        }
      ]
    }
  ],
  "member": "292",
  "published-online": {
    "date-parts": [
      [
        2016
      ]
    ]
  },
  "reference": [
    {
      "key": "C5SC03443D-(cit1)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "365",
      "DOI": "10.1038/nature11770",
      "volume": "493",
      "author": "Booth",
      "year": "2013",
      "journal-title": "Nature"
    },
    {
      "key": "C5SC03443D-(cit2)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "640",
      "DOI": "10.1126/science.1254419",
      "volume": "345",
      "author": "Yang",
      "year": "2014",
      "journal-title": "Science"
    },
    {
      "key": "C5SC03443D-(cit3)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "150901",
      "DOI": "10.1063/1.4704546",
      "volume": "136",
      "author": "Burke",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit4)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "120901",
      "DOI": "10.1063/1.4754130",
      "volume": "137",
      "author": "Klime\u0161",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit5)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3289",
      "DOI": "10.1039/C5SC00410A",
      "volume": "6",
      "author": "Reilly",
      "year": "2015",
      "journal-title": "Chem. Sci."
    },
    {
      "key": "C5SC03443D-(cit6)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3208",
      "DOI": "10.1021/ar500144s",
      "volume": "47",
      "author": "Kronik",
      "year": "2014",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "C5SC03443D-(cit7)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3369",
      "DOI": "10.1021/ar500118y",
      "volume": "47",
      "author": "Liu",
      "year": "2014",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "C5SC03443D-(cit8)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "401",
      "DOI": "10.1146/annurev.pc.37.100186.002153",
      "volume": "37",
      "author": "Berner",
      "year": "1986",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "C5SC03443D-(cit9)/*[position()=1]",
      "volume-title": "The Monte Carlo Method in Condensed Matter Physics",
      "volume": "vol. 71",
      "author": "Schmidt",
      "year": "1995",
      "unstructured": "K. E.\n            Schmidt\n           and D. M.Ceperley, in The Monte Carlo Method in Condensed Matter Physics, ed. K. Binder, Springer, Berlin Heidelberg, 1995, vol. 71, pp. 205\u2013248"
    },
    {
      "key": "C5SC03443D-(cit10)/*[position()=1]",
      "volume-title": "Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms",
      "volume": "vol. 10",
      "author": "Tuckerman",
      "year": "2002",
      "unstructured": "M. E.\n            Tuckerman\n          , in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, John von Neumann Institute for Computing, J\u00fclich, 2002, vol. 10, pp. 269\u2013298"
    },
    {
      "key": "C5SC03443D-(cit11)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "7832",
      "DOI": "10.1063/1.1410117",
      "volume": "115",
      "author": "Jang",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit12)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3020",
      "DOI": "10.1063/1.1493184",
      "volume": "117",
      "author": "Glaesemann",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit13)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "104101",
      "DOI": "10.1063/1.2013257",
      "volume": "123",
      "author": "Yamamoto",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit14)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "5579",
      "DOI": "10.1063/1.471771",
      "volume": "104",
      "author": "Tuckerman",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit15)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "8848",
      "DOI": "10.1063/1.476331",
      "volume": "108",
      "author": "Weht",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit16)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "93",
      "DOI": "10.1016/S0009-2614(98)01326-8",
      "volume": "300",
      "author": "Pavese",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "C5SC03443D-(cit17)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "215503",
      "DOI": "10.1103/PhysRevLett.91.215503",
      "volume": "91",
      "author": "Chen",
      "year": "2003",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5SC03443D-(cit18)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "017801",
      "DOI": "10.1103/PhysRevLett.101.017801",
      "volume": "101",
      "author": "Morrone",
      "year": "2008",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5SC03443D-(cit19)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "4946",
      "DOI": "10.1103/PhysRevLett.86.4946",
      "volume": "86",
      "author": "Tuckerman",
      "year": "2001",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5SC03443D-(cit20)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "5290",
      "DOI": "10.1063/1.477147",
      "volume": "109",
      "author": "Miura",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit21)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "817",
      "DOI": "10.1126/science.275.5301.817",
      "volume": "275",
      "author": "Tuckerman",
      "year": "1997",
      "journal-title": "Science"
    },
    {
      "key": "C5SC03443D-(cit22)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "11510",
      "DOI": "10.1021/ja102004b",
      "volume": "132",
      "author": "P\u00e9rez",
      "year": "2010",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C5SC03443D-(cit23)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "064104",
      "DOI": "10.1063/1.3609120",
      "volume": "135",
      "author": "P\u00e9rez",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit24)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "601",
      "DOI": "10.1038/17579",
      "volume": "397",
      "author": "Marx",
      "year": "1999",
      "journal-title": "Nature"
    },
    {
      "key": "C5SC03443D-(cit25)/*[position()=1]",
      "first-page": "A153",
      "volume": "12",
      "author": "Marx",
      "year": "2000",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "C5SC03443D-(cit26)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "925",
      "DOI": "10.1038/nature00797",
      "volume": "417",
      "author": "Tuckerman",
      "year": "2002",
      "journal-title": "Nature"
    },
    {
      "key": "C5SC03443D-(cit27)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "6369",
      "DOI": "10.1073/pnas.1016653108",
      "volume": "108",
      "author": "Li",
      "year": "2011",
      "journal-title": "Proc. Natl. Acad. Sci. U. S. A."
    },
    {
      "key": "C5SC03443D-(cit28)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3765",
      "DOI": "10.1143/JPSJ.53.3765",
      "volume": "53",
      "author": "Takahashi",
      "year": "1984",
      "journal-title": "J. Phys. Soc. Jpn."
    },
    {
      "key": "C5SC03443D-(cit29)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "344",
      "DOI": "10.1016/S0375-9601(97)00003-0",
      "volume": "226",
      "author": "Chin",
      "year": "1997",
      "journal-title": "Phys. Lett. A"
    },
    {
      "key": "C5SC03443D-(cit30)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1440",
      "DOI": "10.1021/ct400911m",
      "volume": "10",
      "author": "Marsalek",
      "year": "2014",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "C5SC03443D-(cit31)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "020601",
      "DOI": "10.1103/PhysRevLett.102.020601",
      "volume": "102",
      "author": "Ceriotti",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5SC03443D-(cit32)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "030603",
      "DOI": "10.1103/PhysRevLett.103.030603",
      "volume": "103",
      "author": "Ceriotti",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5SC03443D-(cit33)/*[position()=1]",
      "volume-title": "Statistical Physics",
      "author": "Landau",
      "year": "1980",
      "unstructured": "L. D.\n            Landau\n           and E. M.Lifshitz, Statistical Physics, Butterworth-Heinemann, Oxford, 1980"
    },
    {
      "key": "C5SC03443D-(cit34)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "DOI": "10.1017/CBO9780511815348",
      "volume-title": "Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics",
      "author": "Berendsen",
      "year": "2007",
      "unstructured": "H. J. C.\n            Berendsen\n          , Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics, Cambridge University Press, New York, 2007"
    },
    {
      "key": "C5SC03443D-(cit35)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "749",
      "DOI": "10.1103/PhysRev.40.749",
      "volume": "40",
      "author": "Wigner",
      "year": "1932",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "C5SC03443D-(cit36)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "79",
      "DOI": "10.1103/PhysRev.41.79",
      "volume": "41",
      "author": "Uhlenbeck",
      "year": "1932",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "C5SC03443D-(cit37)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "024501",
      "DOI": "10.1063/1.3167790",
      "volume": "131",
      "author": "Habershon",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5SC03443D-(cit38)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "461",
      "DOI": "10.1021/ct300857j",
      "volume": "9",
      "author": "Eastman",
      "year": "2013",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "C5SC03443D-(cit39)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1019",
      "DOI": "10.1016/j.cpc.2013.10.027",
      "volume": "185",
      "author": "Ceriotti",
      "year": "2014",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "C5SC03443D-(cit40)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "2175",
      "DOI": "10.1016/j.cpc.2009.06.022",
      "volume": "180",
      "author": "Blum",
      "year": "2009",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "C5SC03443D-(cit41)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    }
  ],
  "container-title": "Chemical Science",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "http://pubs.rsc.org/en/content/articlepdf/2016/SC/C5SC03443D",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        4,
        17
      ]
    ],
    "date-time": "2024-04-17T21:54:38Z",
    "timestamp": 1713390878000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://xlink.rsc.org/?DOI=C5SC03443D"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2016
      ]
    ]
  },
  "references-count": 41,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          2016
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1039/c5sc03443d",
  "relation": {},
  "ISSN": [
    "2041-6520",
    "2041-6539"
  ],
  "subject": [],
  "container-title-short": "Chem. Sci.",
  "published": {
    "date-parts": [
      [
        2016
      ]
    ]
  },
  "assertion": [
    {
      "value": "This document is Similarity Check deposited",
      "name": "similarity_check",
      "explanation": {
        "URL": "https://www.crossref.org/services/similarity-check/"
      },
      "group": {
        "name": "similarity_check",
        "label": "SIMILARITY CHECK"
      }
    },
    {
      "value": "Supplementary Information",
      "URL": "https://doi.org/10.1039/C5SC03443D",
      "name": "related_data",
      "group": {
        "name": "related_data",
        "label": "RELATED DATA"
      }
    },
    {
      "value": "The Royal Society of Chemistry has an exclusive publication licence for this journal",
      "name": "copyright_licence",
      "group": {
        "name": "copyright_licensing",
        "label": "COPYRIGHT AND LICENSING"
      }
    },
    {
      "value": "This article is freely available. This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported Licence (CC BY-NC 3.0)",
      "URL": "http://creativecommons.org/licenses/by-nc/3.0/",
      "name": "copyright_licence",
      "label": "OPEN ACCESS",
      "group": {
        "name": "copyright_licensing",
        "label": "COPYRIGHT AND LICENSING"
      }
    },
    {
      "value": "Single-blind",
      "order": 2,
      "name": "peer_review_method",
      "group": {
        "name": "peer_review_method",
        "label": "PEER REVIEW METHOD"
      }
    },
    {
      "value": "Received 12 September 2015; Accepted 28 October 2015;  Accepted Manuscript published 30 October 2015;  Advance Article published 25 November 2015;  Version of Record published 26 January 2016",
      "order": 1,
      "name": "history",
      "group": {
        "name": "publication_history",
        "label": "PUBLICATION HISTORY"
      }
    }
  ]
}