Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

Yang, Yang; Culpitt, Tanner; Tao, Zhen; Hammes-Schiffer, Sharon

doi:10.1063/1.5040353

Title: Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

Authors:

^[1]; Culpitt, Tanner ^[1]; Tao, Zhen ^[1];

^[1]

Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA

Publication Date:: Tue Aug 28 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1466879

Grant/Contract Number:: SciDAC program

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 149 Journal Issue: 8; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Yang, Yang, Culpitt, Tanner, Tao, Zhen, and Hammes-Schiffer, Sharon. Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5040353.

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                    Yang, Yang, Culpitt, Tanner, Tao, Zhen, & Hammes-Schiffer, Sharon. Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory.  United States.  https://doi.org/10.1063/1.5040353

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                    Yang, Yang, Culpitt, Tanner, Tao, Zhen, and Hammes-Schiffer, Sharon. Tue .  
"Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory".  United States.  https://doi.org/10.1063/1.5040353.

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@article{osti_1466879,

  title        = {Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory},

  author       = {Yang, Yang and Culpitt, Tanner and Tao, Zhen and Hammes-Schiffer, Sharon},

  abstractNote = {},

  doi          = {10.1063/1.5040353},

  journal      = {Journal of Chemical Physics},

  number       = 8,

  volume       = 149,

  place        = {United States},

  year         = {Tue Aug 28 00:00:00 EDT 2018},

  month        = {Tue Aug 28 00:00:00 EDT 2018}

}

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Title: Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

Citation Formats

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities journal, September 2017

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory journal, September 2011

Multicomponent Density-Functional Theory for Electrons and Nuclei journal, April 2001

Stability of the complex generalized Hartree-Fock equations journal, April 2015

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians journal, October 2012

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation journal, January 2007

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations journal, September 2002

Properties of the exact universal functional in multicomponent density functional theory journal, September 2009

Vibrational states of nuclei in the random phase approximation journal, January 1961

An extension of ab initio molecular orbital theory to nuclear motion journal, July 1998

Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde journal, February 2009

Protonic Structure of Molecules. I. Ammonia Molecules journal, September 1969

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems journal, December 2011

Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes journal, November 1967

Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory journal, January 2006

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy journal, February 2017

Proton-Coupled Electron Transfer: Moving Together and Charging Forward journal, July 2015

Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory journal, October 2008

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies journal, March 2018

Stability conditions and nuclear rotations in the Hartree-Fock theory journal, November 1960

The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions journal, September 1989

Explicit Dynamical Electron−Proton Correlation in the Nuclear−Electronic Orbital Framework journal, August 2006

Theory of Coupled Electron and Proton Transfer Reactions journal, December 2010

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries journal, July 2017

Tuning the Ultrafast Dynamics of Photoinduced Proton-Coupled Electron Transfer in Energy Conversion Processes journal, January 2017

Density Functional Theory Treatment of Electron Correlation in the Nuclear−Electronic Orbital Approach journal, May 2007

Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory journal, April 1977

Stability analysis for solutions of the closed shell Kohn–Sham equation journal, June 1996

Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions journal, January 2000

Design and Applications of Metastable-State Photoacids journal, July 2017

Use of the molecular orbital Hessian for self-consistent-field (SCF) wavefunctions journal, November 1990

Alternative formulation of many-body perturbation theory for electron–proton correlation journal, March 2005

Singlet and triplet instability theorems journal, September 2015

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation journal, July 2013

Non‐Born–Oppenheimer density functional theory of molecular systems journal, January 1982

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
journal, September 2017

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
journal, September 2011

Multicomponent Density-Functional Theory for Electrons and Nuclei
journal, April 2001

Stability of the complex generalized Hartree-Fock equations
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Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians
journal, October 2012

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation
journal, January 2007

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
journal, September 2002

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journal, September 2009

Vibrational states of nuclei in the random phase approximation
journal, January 1961

An extension of ab initio molecular orbital theory to nuclear motion
journal, July 1998

Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde
journal, February 2009

Protonic Structure of Molecules. I. Ammonia Molecules
journal, September 1969

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems
journal, December 2011

Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes
journal, November 1967

Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory
journal, January 2006

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
journal, February 2017

Proton-Coupled Electron Transfer: Moving Together and Charging Forward
journal, July 2015

Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory
journal, October 2008

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies
journal, March 2018

Stability conditions and nuclear rotations in the Hartree-Fock theory
journal, November 1960

The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions
journal, September 1989

Explicit Dynamical Electron−Proton Correlation in the Nuclear−Electronic Orbital Framework
journal, August 2006

Theory of Coupled Electron and Proton Transfer Reactions
journal, December 2010

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
journal, July 2017

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journal, January 2017

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Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
journal, April 1977

Stability analysis for solutions of the closed shell Kohn–Sham equation
journal, June 1996

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journal, January 2000

Design and Applications of Metastable-State Photoacids
journal, July 2017

Use of the molecular orbital Hessian for self-consistent-field (SCF) wavefunctions
journal, November 1990

Alternative formulation of many-body perturbation theory for electron–proton correlation
journal, March 2005

Singlet and triplet instability theorems
journal, September 2015

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation
journal, July 2013

Non‐Born–Oppenheimer density functional theory of molecular systems
journal, January 1982