Self-entanglement and the dissociation of homonuclear diatomic molecules

Gonis, A.; Zhang, X. -G.; Nicholson, D. M.; Stocks, G. M.

doi:10.1080/00268976.2013.836610

Title: Self-entanglement and the dissociation of homonuclear diatomic molecules

Abstract

The concept of self-entanglement is introduced to describe a mixed state or ensemble density as a pure state in an augmented Hilbert space formed by the products of the individual states forming a mixed state (or ensemble). We use this representation of mixed states to show that upon dissociation a neutral homonuclear diatomic molecule will separate into two neutral atoms.

Authors:

Gonis, A. ^[1]; Zhang, X. -G. ^[2]; Nicholson, D. M. ^[3]; Stocks, G. M. ^[3]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Publication Date:: Tue Jan 14 00:00:00 EST 2014

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1358300

Report Number(s):: LLNL-JRNL-636417
Journal ID: ISSN 0026-8976; TRN: US1702449

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Molecular Physics

Additional Journal Information:: Journal Volume: 112; Journal Issue: 3-4; Journal ID: ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; entanglement; mixed states; ensemble density; electronic structure theory; density functional theory; convexity; open systems

Citation Formats


                    Gonis, A., Zhang, X. -G., Nicholson, D. M., and Stocks, G. M. Self-entanglement and the dissociation of homonuclear diatomic molecules.  United States: N. p., 2014. 
Web.  doi:10.1080/00268976.2013.836610.

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                    Gonis, A., Zhang, X. -G., Nicholson, D. M., & Stocks, G. M. Self-entanglement and the dissociation of homonuclear diatomic molecules.  United States.  https://doi.org/10.1080/00268976.2013.836610

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                    Gonis, A., Zhang, X. -G., Nicholson, D. M., and Stocks, G. M. Tue .  
"Self-entanglement and the dissociation of homonuclear diatomic molecules".  United States.  https://doi.org/10.1080/00268976.2013.836610.  https://www.osti.gov/servlets/purl/1358300.

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@article{osti_1358300,

  title        = {Self-entanglement and the dissociation of homonuclear diatomic molecules},

  author       = {Gonis, A. and Zhang, X. -G. and Nicholson, D. M. and Stocks, G. M.},

  abstractNote = {The concept of self-entanglement is introduced to describe a mixed state or ensemble density as a pure state in an augmented Hilbert space formed by the products of the individual states forming a mixed state (or ensemble). We use this representation of mixed states to show that upon dissociation a neutral homonuclear diatomic molecule will separate into two neutral atoms.},

  doi          = {10.1080/00268976.2013.836610},

  journal      = {Molecular Physics},

  number       = 3-4,

  volume       = 112,

  place        = {United States},

  year         = {Tue Jan 14 00:00:00 EST 2014},

  month        = {Tue Jan 14 00:00:00 EST 2014}

}

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https://doi.org/10.1080/00268976.2013.836610

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Works referenced in this record:

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Yurke, B.; Potasek, M.
Physical Review A, Vol. 36, Issue 7
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Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
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Levy, M.
Proceedings of the National Academy of Sciences, Vol. 76, Issue 12
DOI: 10.1073/pnas.76.12.6062

What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate?
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Perdew, John P.
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Kohn, W.; Sham, L. J.
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Density Functionals for the Energy of Electronic Systems: Explicit Variational Construction
journal, May 1988

Cioslowski, J.
Physical Review Letters, Vol. 60, Issue 21
DOI: 10.1103/PhysRevLett.60.2141

Antisymmetric wave functions for mixed fermion states and energy convexity
journal, July 2011

Gonis, A.; Zhang, X. -G.; Nicholson, D. M.
Physical Review B, Vol. 84, Issue 4
DOI: 10.1103/PhysRevB.84.045121

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Title: Self-entanglement and the dissociation of homonuclear diatomic molecules

Abstract

Citation Formats

Obtainment of thermal noise from a pure quantum state journal, October 1987

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem journal, December 1979

What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate? book,

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Density Functionals for the Energy of Electronic Systems: Explicit Variational Construction journal, May 1988

Antisymmetric wave functions for mixed fermion states and energy convexity journal, July 2011

Obtainment of thermal noise from a pure quantum state
journal, October 1987

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
journal, December 1979

What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate?
book,

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Density Functionals for the Energy of Electronic Systems: Explicit Variational Construction
journal, May 1988

Antisymmetric wave functions for mixed fermion states and energy convexity
journal, July 2011