View in EDS

Towards a variational formulation of mixed quantum-classical molecular dynamics.

Saved in:
Bibliographic Details
Title: Towards a variational formulation of mixed quantum-classical molecular dynamics.
Authors: Römer, S.1, Burghardt, I.1
Source: Molecular Physics. Dec2013, Vol. 111 Issue 22/23, p3618-3624. 7p.
Subjects: Quantum theory, Molecular dynamics, Multi-configurational self-consistent field method, Variational principles, Wave packets
Abstract: A variational formulation of mixed quantum-classical dynamics is proposed, based upon a wave function form of Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) type. Using semiclassically scaled Gaussian wave packets that lead to a classical evolution in an appropriate limit, a multiconfigurational Ehrenfest dynamics is obtained. Due to the variational framework, the resulting quantum-classical dynamics is consistent and accounts for correlations between the quantum and classical subspaces. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 92578376
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Towards a variational formulation of mixed quantum-classical molecular dynamics.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Römer%2C+S%2E%22">Römer, S.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Burghardt%2C+I%2E%22">Burghardt, I.</searchLink><relatesTo>1</relatesTo>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Dec2013, Vol. 111 Issue 22/23, p3618-3624. 7p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Quantum+theory%22">Quantum theory</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Multi-configurational+self-consistent+field+method%22">Multi-configurational self-consistent field method</searchLink><br /><searchLink fieldCode="DE" term="%22Variational+principles%22">Variational principles</searchLink><br /><searchLink fieldCode="DE" term="%22Wave+packets%22">Wave packets</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: A variational formulation of mixed quantum-classical dynamics is proposed, based upon a wave function form of Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) type. Using semiclassically scaled Gaussian wave packets that lead to a classical evolution in an appropriate limit, a multiconfigurational Ehrenfest dynamics is obtained. Due to the variational framework, the resulting quantum-classical dynamics is consistent and accounts for correlations between the quantum and classical subspaces. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=92578376
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1080/00268976.2013.844371
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 7
        StartPage: 3618
    Subjects:
      – SubjectFull: Quantum theory
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Multi-configurational self-consistent field method
        Type: general
      – SubjectFull: Variational principles
        Type: general
      – SubjectFull: Wave packets
        Type: general
    Titles:
      – TitleFull: Towards a variational formulation of mixed quantum-classical molecular dynamics.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Römer, S.
      – PersonEntity:
          Name:
            NameFull: Burghardt, I.
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 12
              Text: Dec2013
              Type: published
              Y: 2013
          Identifiers:
            – Type: issn-print
              Value: 00268976
          Numbering:
            – Type: volume
              Value: 111
            – Type: issue
              Value: 22/23
          Titles:
            – TitleFull: Molecular Physics
              Type: main
ResultId 1