Normal-ordered second-quantized Hamiltonian for molecular vibrations

Hirata, So; Hermes, Matthew R.

doi:10.1063/1.4901061

Title: Normal-ordered second-quantized Hamiltonian for molecular vibrations

Authors:

Hirata, So ^[1]; Hermes, Matthew R. ^[2]

Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA, CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan
Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA

Publication Date:: Fri Nov 14 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1224291

Grant/Contract Number:: FG02-11ER16211; SC0006028

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 18; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

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                    Hirata, So, and Hermes, Matthew R. Normal-ordered second-quantized Hamiltonian for molecular vibrations.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4901061.

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                    Hirata, So, & Hermes, Matthew R. Normal-ordered second-quantized Hamiltonian for molecular vibrations.  United States.  https://doi.org/10.1063/1.4901061

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                    Hirata, So, and Hermes, Matthew R. Fri .  
"Normal-ordered second-quantized Hamiltonian for molecular vibrations".  United States.  https://doi.org/10.1063/1.4901061.

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@article{osti_1224291,

  title        = {Normal-ordered second-quantized Hamiltonian for molecular vibrations},

  author       = {Hirata, So and Hermes, Matthew R.},

  abstractNote = {},

  doi          = {10.1063/1.4901061},

  journal      = {Journal of Chemical Physics},

  number       = 18,

  volume       = 141,

  place        = {United States},

  year         = {Fri Nov 14 00:00:00 EST 2014},

  month        = {Fri Nov 14 00:00:00 EST 2014}

}

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Works referenced in this record:

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journal, February 2004

Christiansen, Ove
The Journal of Chemical Physics, Vol. 120, Issue 5
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Second-order many-body perturbation expansions of vibrational Dyson self-energies
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Hermes, Matthew R.; Hirata, So
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First-principles theories for anharmonic lattice vibrations
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Hirata, So; Keçeli, Murat; Yagi, Kiyoshi
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Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals
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Hirata, So; Keçeli, Murat; Ohnishi, Yu-ya
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First-Order Dyson Coordinates and Geometry
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Thermodynamic limit and size-consistent design
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Toward a systematic molecular orbital theory for excited states
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Second-Order Many-Body Perturbation Theory: An Eternal Frontier
journal, December 2013

Hirata, So; He, Xiao; Hermes, Matthew R.
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The Linear Response Approximation and Its Lowest Order Corrections: An Influence Functional Approach
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Self‐consistent field energies and wavefunctions for coupled oscillators
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Size-extensive vibrational self-consistent field method
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Keçeli, Murat; Hirata, So
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Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections
journal, June 2012

Hermes, Matthew R.; Keçeli, Murat; Hirata, So
The Journal of Chemical Physics, Vol. 136, Issue 23
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Title: Normal-ordered second-quantized Hamiltonian for molecular vibrations

Citation Formats

A second quantization formulation of multimode dynamics journal, February 2004

Second-order many-body perturbation expansions of vibrational Dyson self-energies journal, July 2013

First-principles theories for anharmonic lattice vibrations journal, July 2010

Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals journal, May 2012

Simplification of the molecular vibration-rotation hamiltonian journal, January 1968

First-Order Dyson Coordinates and Geometry journal, May 2013

Properties of Crystalline Argon and Neon in the Self-Consistent Phonon Approximation journal, January 1968

Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules journal, October 1981

The self-consistent-field approach to polyatomic vibrations journal, June 1986

On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamer journal, November 2013

Many – Body Methods in Chemistry and Physics book, January 2009

Thermodynamic limit and size-consistent design journal, June 2011

Toward a systematic molecular orbital theory for excited states journal, January 1992

Second-Order Many-Body Perturbation Theory: An Eternal Frontier journal, December 2013

The Linear Response Approximation and Its Lowest Order Corrections: An Influence Functional Approach journal, April 1999

Self‐consistent field energies and wavefunctions for coupled oscillators journal, January 1978

Size-extensive vibrational self-consistent field method journal, October 2011

Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections journal, June 2012

A second quantization formulation of multimode dynamics
journal, February 2004

Second-order many-body perturbation expansions of vibrational Dyson self-energies
journal, July 2013

First-principles theories for anharmonic lattice vibrations
journal, July 2010

Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals
journal, May 2012

Simplification of the molecular vibration-rotation hamiltonian
journal, January 1968

First-Order Dyson Coordinates and Geometry
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Properties of Crystalline Argon and Neon in the Self-Consistent Phonon Approximation
journal, January 1968

Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
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The self-consistent-field approach to polyatomic vibrations
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