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Title: Ab initio non-relativistic spin dynamics

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4902884· OSTI ID:1226588
 [1];  [1];  [2];  [1]
  1. Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
  2. Gaussian, Inc., 340 Quinnipiac St, Bldg 40, Wallingford, Connecticut 06492, USA
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Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0006863
OSTI ID:
1226588
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 141 Journal Issue: 21; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

References (39)

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Spin in density-functional theory journal August 2012
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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
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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
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Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods journal January 2008
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Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method journal January 2004
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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
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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

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