DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations

Authors:
 [1];  [2];
  1. Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, United States
  2. Department of Chemical Physics, School of Chemistry, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 6997801, Israel
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1198706
Grant/Contract Number:  
FG02-04ER15523; FG02-10ER16203
Resource Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation Journal Volume: 11 Journal Issue: 8; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Peralta, Juan E., Hod, Oded, and Scuseria, Gustavo E. Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations. United States: N. p., 2015. Web. doi:10.1021/acs.jctc.5b00494.
Peralta, Juan E., Hod, Oded, & Scuseria, Gustavo E. Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations. United States. https://doi.org/10.1021/acs.jctc.5b00494
Peralta, Juan E., Hod, Oded, and Scuseria, Gustavo E. Tue . "Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations". United States. https://doi.org/10.1021/acs.jctc.5b00494.
@article{osti_1198706,
title = {Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations},
author = {Peralta, Juan E. and Hod, Oded and Scuseria, Gustavo E.},
abstractNote = {},
doi = {10.1021/acs.jctc.5b00494},
journal = {Journal of Chemical Theory and Computation},
number = 8,
volume = 11,
place = {United States},
year = {Tue Jul 21 00:00:00 EDT 2015},
month = {Tue Jul 21 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jctc.5b00494

Citation Metrics:
Cited by: 24 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Spin chirality on a two-dimensional frustrated lattice
journal, March 2005

  • Grohol, Daniel; Matan, Kittiwit; Cho, Jin-Hyung
  • Nature Materials, Vol. 4, Issue 4
  • DOI: 10.1038/nmat1353

Löwdin population analysis with and without rotational invariance
journal, January 2006

  • Bruhn, George; Davidson, Ernest R.; Mayer, Istvan
  • International Journal of Quantum Chemistry, Vol. 106, Issue 9
  • DOI: 10.1002/qua.20981

Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory
journal, August 1997


Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling
journal, October 1997

  • Caballol, R.; Castell, O.; Illas, F.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 42
  • DOI: 10.1021/jp9711757

Extent and limitations of density-functional theory in describing magnetic systems
journal, October 2004


Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals
journal, May 2010

  • Peralta, Juan E.; Melo, Juan I.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 6
  • DOI: 10.1021/ct100104v

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


On the exponential solution of differential equations for a linear operator
journal, November 1954


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

  • Burke, Kieron; Werschnik, Jan; Gross, E. K. U.
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1904586

Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
journal, April 2011

  • Lopata, Kenneth; Govind, Niranjan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct200137z

About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
journal, October 2005

  • Ruiz, Eliseo; Alvarez, Santiago; Cano, Joan
  • The Journal of Chemical Physics, Vol. 123, Issue 16
  • DOI: 10.1063/1.2085171

Ab initio study of the alternating current impedance of a molecular junction
journal, February 2004

  • Baer, Roi; Seideman, Tamar; Ilani, Shahal
  • The Journal of Chemical Physics, Vol. 120, Issue 7
  • DOI: 10.1063/1.1640611

Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters
journal, April 1998


Ab initio non-relativistic spin dynamics
journal, December 2014

  • Ding, Feizhi; Goings, Joshua J.; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 141, Issue 21
  • DOI: 10.1063/1.4902884

A two-component variant of the Douglas–Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin–orbit effects in atoms and diatomics
journal, September 2001

  • Mayer, Markus; Krüger, Sven; Rösch, Notker
  • The Journal of Chemical Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.1390509

Noncollinear magnetism, spin frustration, and magnetic nanodomains in small Mn n clusters
journal, October 2006


A TDDFT Study of the Optical Response of DNA Bases, Base Pairs, and Their Tautomers in the Gas Phase
journal, March 2005

  • Tsolakidis, Argyrios; Kaxiras, Efthimios
  • The Journal of Physical Chemistry A, Vol. 109, Issue 10
  • DOI: 10.1021/jp044729w

Singlet−Triplet Transitions in Real-Time Time-Dependent Hartree−Fock/Density Functional Theory
journal, August 2009

  • Isborn, Christine M.; Li, Xiaosong
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 9
  • DOI: 10.1021/ct900264b

Model Molecular Magnets
journal, August 2002

  • Davidson, Ernest R.; Clark, Aurora E.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 32
  • DOI: 10.1021/jp026123i

Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces
journal, May 2007


Local spin
journal, October 2001

  • Clark, Aurora E.; Davidson, Ernest R.
  • The Journal of Chemical Physics, Vol. 115, Issue 16
  • DOI: 10.1063/1.1407276

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals
journal, June 2009

  • Rivero, Pablo; Moreira, Ibério de P. R.; Scuseria, Gustavo E.
  • Physical Review B, Vol. 79, Issue 24
  • DOI: 10.1103/PhysRevB.79.245129

Spin Currents and Spin Dynamics in Time-Dependent Density-Functional Theory
journal, October 2001


Generalized spin density functional theory for noncollinear molecular magnetism
journal, January 2000


Time-Dependent Kohn-Sham Theory with Memory
journal, August 2005


Spin-density wave in cubic γ-Fe and γ-Fe 100-x Co x precipitates in Cu
journal, December 1989


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


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

  • Scalmani, Giovanni; Frisch, Michael J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 7
  • DOI: 10.1021/ct300441z

Spintronics: Fundamentals and applications
journal, April 2004


Transport in nanoscale conductors from first principles
journal, December 2001


Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential
journal, January 2004

  • Wang, Fan; Ziegler, Tom
  • The Journal of Chemical Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.1821494

Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO + : Pulse Length and Sequential Multiple Single-Photon Processes
journal, May 2010

  • Liang, Wenkel; Isborn, Christine M.; Lindsay, Alex
  • The Journal of Physical Chemistry A, Vol. 114, Issue 21
  • DOI: 10.1021/jp102013b

Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals
journal, December 2002

  • Tsolakidis, Argyrios; Sánchez-Portal, Daniel; Martin, Richard M.
  • Physical Review B, Vol. 66, Issue 23
  • DOI: 10.1103/PhysRevB.66.235416

Adapting approximate-memory potentials for time-dependent density functional theory
journal, February 2008


Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions
journal, June 2014

  • Zelovich, Tamar; Kronik, Leeor; Hod, Oded
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500135e

Excitation Energies from Time-Dependent Density-Functional Theory
journal, February 1996


Dynamical exchange interaction from time-dependent spin density functional theory
journal, September 2013


Theoretical and numerical assessments of spin-flip time-dependent density functional theory
journal, January 2012

  • Li, Zhendong; Liu, Wenjian
  • The Journal of Chemical Physics, Vol. 136, Issue 2
  • DOI: 10.1063/1.3676736

Calculation of Magnetic Couplings with Double-Hybrid Density Functionals
journal, March 2010

  • Schwabe, Tobias; Grimme, Stefan
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 8
  • DOI: 10.1021/jz100218y

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
journal, March 2008

  • Valero, Rosendo; Costa, Ramon; de P. R. Moreira, Ibério
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2838987

Spintronics: A Spin-Based Electronics Vision for the Future
journal, November 2001

  • Wolf, S. A.; Awschalom, D. D.; Buhrman, R. A.
  • Science, Vol. 294, Issue 5546, p. 1488-1495
  • DOI: 10.1126/science.1065389

Real-time, real-space implementation of the linear response time-dependent density-functional theory
journal, April 2006

  • Yabana, K.; Nakatsukasa, T.; Iwata, J. -I.
  • physica status solidi (b), Vol. 243, Issue 5
  • DOI: 10.1002/pssb.200642005

Comparative analysis of local spin definitions
journal, January 2005

  • Herrmann, Carmen; Reiher, Markus; Hess, Bernd A.
  • The Journal of Chemical Physics, Vol. 122, Issue 3
  • DOI: 10.1063/1.1829050

Stochastic Time-Dependent Current-Density-Functional Theory
journal, June 2007


Neutron diffraction studies of LaMn2Ge2 and LaMn2Si2 compounds: evidence of dominant antiferromagnetic components within the Mn planes
journal, August 1994


Ab initio electrical conductance of a molecular wire
journal, December 2002

  • Baer, Roi; Neuhauser, Daniel
  • International Journal of Quantum Chemistry, Vol. 91, Issue 3
  • DOI: 10.1002/qua.10449

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


Estimation of magnetic exchange coupling constants in bridged dimer complexes
journal, July 1992

  • Hart, J. R.; Rappe, A. K.; Gorun, S. M.
  • The Journal of Physical Chemistry, Vol. 96, Issue 15
  • DOI: 10.1021/j100194a032

Density functional for noncollinear magnetic systems
journal, February 1999


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

  • Armbruster, Markus K.; Weigend, Florian; van Wüllen, Christoph
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 13
  • DOI: 10.1039/b717719d

Real-Space Observation of Helical Spin Order
journal, January 2006


Predicting Exchange Coupling Constants in Frustrated Molecular Magnets Using Density Functional Theory
journal, November 2007

  • Rudra, Indranil; Wu, Qin; Van Voorhis, Troy
  • Inorganic Chemistry, Vol. 46, Issue 25
  • DOI: 10.1021/ic700871f

Magnetoelectronics
journal, November 1998


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


Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
journal, January 2003


Propagators for the time-dependent Kohn–Sham equations
journal, August 2004

  • Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel
  • The Journal of Chemical Physics, Vol. 121, Issue 8
  • DOI: 10.1063/1.1774980

Basis set dependence of atomic spin populations
journal, July 2010

  • Philips, Jordan J.; Hudspeth, Mathew A.; Browne, Philip M.
  • Chemical Physics Letters, Vol. 495, Issue 1-3
  • DOI: 10.1016/j.cplett.2010.06.046

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application
journal, May 2013

  • Phillips, Jordan J.; Peralta, Juan E.
  • The Journal of Chemical Physics, Vol. 138, Issue 17
  • DOI: 10.1063/1.4802776

Noncollinear Intra-atomic Magnetism
journal, June 1996


Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin–orbit effects
journal, April 2004

  • Peralta, Juan E.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 120, Issue 13
  • DOI: 10.1063/1.1650309

Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives
journal, November 2011

  • Phillips, Jordan J.; Peralta, Juan E.
  • The Journal of Chemical Physics, Vol. 135, Issue 18
  • DOI: 10.1063/1.3660351

Magnetic exchange couplings evaluated with Rung 3.5 density functionals
journal, June 2011

  • Phillips, Jordan J.; Peralta, Juan E.; Janesko, Benjamin G.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3596070

Density functional theory of non-collinear magnetism
journal, March 1988


Magnetic exchange couplings from noncollinear spin density functional perturbation theory
journal, November 2008

  • Peralta, Juan E.; Barone, Veronica
  • The Journal of Chemical Physics, Vol. 129, Issue 19
  • DOI: 10.1063/1.3013602

Transverse and longitudinal gradients of the spin magnetization in spin-density-functional theory
journal, December 2013


Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA
journal, August 2010

  • Kubař, Tomáš; Elstner, Marcus
  • The Journal of Physical Chemistry B, Vol. 114, Issue 34
  • DOI: 10.1021/jp102814p

Generic Galilean-invariant exchange-correlation functionals with quantum memory
journal, July 2005


General excitations in time-dependent density functional theory
journal, March 2007

  • Vahtras, Olav; Rinkevicius, Zilvinas
  • The Journal of Chemical Physics, Vol. 126, Issue 11
  • DOI: 10.1063/1.2566733

Broken symmetry analysis of spin coupling in iron-sulfur clusters
journal, February 1988

  • Noodleman, Louis.; Case, David A.; Aizman, Arie.
  • Journal of the American Chemical Society, Vol. 110, Issue 4
  • DOI: 10.1021/ja00212a003

Time-Dependent Density Functional Theory
journal, June 2004


Noncollinear full-potential studies of γ Fe
journal, July 2002