Ab initio non-relativistic spin dynamics

Ding, Feizhi; Goings, Joshua J.; Frisch, Michael J.; Li, Xiaosong

doi:10.1063/1.4902884

Title: Ab initio non-relativistic spin dynamics

Authors:

Ding, Feizhi ^[1]; Goings, Joshua J. ^[1]; Frisch, Michael J. ^[2]; Li, Xiaosong ^[1]

Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
Gaussian, Inc., 340 Quinnipiac St, Bldg 40, Wallingford, Connecticut 06492, USA

Publication Date:: Thu Dec 04 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1226588

Grant/Contract Number:: SC0006863

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 141 Journal Issue: 21; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Ding, Feizhi, Goings, Joshua J., Frisch, Michael J., and Li, Xiaosong. Ab initio non-relativistic spin dynamics.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4902884.

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                    Ding, Feizhi, Goings, Joshua J., Frisch, Michael J., & Li, Xiaosong. Ab initio non-relativistic spin dynamics.  United States.  https://doi.org/10.1063/1.4902884

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                    Ding, Feizhi, Goings, Joshua J., Frisch, Michael J., and Li, Xiaosong. Thu .  
"Ab initio non-relativistic spin dynamics".  United States.  https://doi.org/10.1063/1.4902884.

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@article{osti_1226588,

  title        = {Ab initio non-relativistic spin dynamics},

  author       = {Ding, Feizhi and Goings, Joshua J. and Frisch, Michael J. and Li, Xiaosong},

  abstractNote = {},

  doi          = {10.1063/1.4902884},

  journal      = {The Journal of Chemical Physics},

  number       = 21,

  volume       = 141,

  place        = {United States},

  year         = {Thu Dec 04 00:00:00 EST 2014},

  month        = {Thu Dec 04 00:00:00 EST 2014}

}

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https://doi.org/10.1063/1.4902884

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Cited by: 19 works

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Title: Ab initio non-relativistic spin dynamics

Citation Formats

The phenomena of spin-filter tunnelling journal, April 2007

Nitrogen Binding to the FeMo-Cofactor of Nitrogenase journal, December 2003

Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions journal, November 1981

MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution journal, January 2000

Time‐dependent Hartree–Fock simulations of the dynamics of polyatomic molecules journal, March 1992

Spin in density-functional theory journal, August 2012

Time-dependent local-density approximation in real time journal, August 1996

Time-dependent Hartree-Fock theory of multiphoton ionization: Helium journal, September 1987

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters journal, April 2007

Time-dependent density functional theory: Past, present, and future journal, August 2005

Spintronics birefringence with an extended molecular loop-wire or spiral coupling journal, November 2005

Kagome Antiferromagnet: A Chiral Topological Spin Liquid? journal, May 2012

Projector augmented wave method:ab initio molecular dynamics with full wave functions journal, January 2003

Reduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes journal, December 1995

Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems journal, January 2001

Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O 3 , BeH 2 , and H 4 journal, November 2013

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation journal, November 2011

Density-Functional Theory for Time-Dependent Systems journal, March 1984

Density-functional theory for time-dependent systems journal, January 1987

Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods journal, January 2008

Exact ground states for the Hubbard model on the Kagome lattice journal, August 1992

Current-density-functional theory for time-dependent systems journal, April 1985

Multiphoton ionization of hydrogen: A time-dependent theory journal, January 1987

Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method journal, January 2004

Towards molecular spintronics journal, March 2005

Molecular spintronics journal, January 2011

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

An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory journal, February 2013

Heisenberg antiferromagnet on the kagome lattice with arbitrary spin: A higher-order coupled cluster treatment journal, December 2011

The advantages of the general Hartree–Fock method for future computer simulation of materials journal, August 1993

Kagome lattice antiferromagnets and Dzyaloshinsky-Moriya interactions journal, November 2007

Bonded-atom fragments for describing molecular charge densities journal, January 1977

Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach: Two-Component Relativistic Density Functional Calculations journal, April 2002

Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II journal, October 2011

Time-Dependent Density Functional Theory journal, June 2004

Ab initio Ehrenfest dynamics journal, August 2005

Efficient first-principles electronic dynamics journal, May 2011

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation journal, June 2012

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms journal, April 2014

The phenomena of spin-filter tunnelling
journal, April 2007

Nitrogen Binding to the FeMo-Cofactor of Nitrogenase
journal, December 2003

Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions
journal, November 1981

MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution
journal, January 2000

Time‐dependent Hartree–Fock simulations of the dynamics of polyatomic molecules
journal, March 1992

Spin in density-functional theory
journal, August 2012

Time-dependent local-density approximation in real time
journal, August 1996

Time-dependent Hartree-Fock theory of multiphoton ionization: Helium
journal, September 1987

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
journal, April 2007

Time-dependent density functional theory: Past, present, and future
journal, August 2005

Spintronics birefringence with an extended molecular loop-wire or spiral coupling
journal, November 2005

Kagome Antiferromagnet: A Chiral Topological Spin Liquid?
journal, May 2012

Projector augmented wave method:ab initio molecular dynamics with full wave functions
journal, January 2003

Reduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes
journal, December 1995

Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems
journal, January 2001

Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O ₃ , BeH ₂ , and H ₄
journal, November 2013

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation
journal, November 2011

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Density-functional theory for time-dependent systems
journal, January 1987

Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods
journal, January 2008

Exact ground states for the Hubbard model on the Kagome lattice
journal, August 1992

Current-density-functional theory for time-dependent systems
journal, April 1985

Multiphoton ionization of hydrogen: A time-dependent theory
journal, January 1987

Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method
journal, January 2004

Towards molecular spintronics
journal, March 2005

Molecular spintronics
journal, January 2011

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

An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
journal, February 2013

Heisenberg antiferromagnet on the kagome lattice with arbitrary spin: A higher-order coupled cluster treatment
journal, December 2011

The advantages of the general Hartree–Fock method for future computer simulation of materials
journal, August 1993

Kagome lattice antiferromagnets and Dzyaloshinsky-Moriya interactions
journal, November 2007

Bonded-atom fragments for describing molecular charge densities
journal, January 1977

Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach: Two-Component Relativistic Density Functional Calculations
journal, April 2002

Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II
journal, October 2011

Time-Dependent Density Functional Theory
journal, June 2004

Ab initio Ehrenfest dynamics
journal, August 2005

Efficient first-principles electronic dynamics
journal, May 2011

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation
journal, June 2012

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms
journal, April 2014