Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems

Lin, Chungwei; Demkov, Alexander A.

doi:10.1103/PhysRevB.90.235122

Title: Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems

Authors:: Lin, Chungwei; Demkov, Alexander A.

Publication Date:: Thu Dec 11 00:00:00 EST 2014

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1180330

Grant/Contract Number:: DESC0008877

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 90 Journal Issue: 23; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lin, Chungwei, and Demkov, Alexander A. Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems.  United States: N. p., 2014. 
Web.  doi:10.1103/PhysRevB.90.235122.

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                    Lin, Chungwei, & Demkov, Alexander A. Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems.  United States.  https://doi.org/10.1103/PhysRevB.90.235122

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                    Lin, Chungwei, and Demkov, Alexander A. Thu .  
"Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems".  United States.  https://doi.org/10.1103/PhysRevB.90.235122.

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@article{osti_1180330,

  title        = {Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems},

  author       = {Lin, Chungwei and Demkov, Alexander A.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.90.235122},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 23,

  volume       = 90,

  place        = {United States},

  year         = {Thu Dec 11 00:00:00 EST 2014},

  month        = {Thu Dec 11 00:00:00 EST 2014}

}

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Title: Efficient and stable orbital-searching algorithm for the configuration interaction method and its application to quantum impurity problems

Citation Formats

Efficient variational approach to the impurity problem and its application to the dynamical mean-field theory journal, July 2013

Electron Correlation in Oxygen Vacancy in SrTiO 3 journal, November 2013

Electron spectroscopies for Ce compounds in the impurity model journal, October 1983

Molecular Electronic-Structure Theory book, August 2000

Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields journal, August 2013

Quantum confinement in perovskite oxide heterostructures: Tight binding instead of a nearly free electron picture journal, September 2013

Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4 journal, August 2008

The renormalization group: Critical phenomena and the Kondo problem journal, October 1975

Metal-insulator transitions journal, October 1998

Mode damping in multiconfigurational Hartree–Fock procedures journal, September 1980

Quantum cluster theories journal, October 2005

Strongly Correlated Materials: Insights From Dynamical Mean-Field Theory journal, March 2004

Metal-insulator phase diagram and orbital selectivity in three-orbital models with rotationally invariant Hund coupling journal, March 2009

Fermi-liquid instabilities at magnetic quantum phase transitions journal, August 2007

Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field journal, July 2004

Correlated electrons in high-temperature superconductors journal, July 1994

Continuous-time Monte Carlo methods for quantum impurity models journal, May 2011

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states journal, June 2011

The Kondo Problem to Heavy Fermions book, January 1993

An efficient internally contracted multiconfiguration–reference configuration interaction method journal, November 1988

Optimization of orbitals for multiconfigurational reference states journal, October 1978

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal, January 1996

Relation between the Anderson and Kondo Hamiltonians journal, September 1966

Electric field tuning of spin-orbit coupling in KTaO 3 field-effect transistors journal, September 2009

Electronic structure calculations with dynamical mean-field theory journal, August 2006

The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations journal, March 2005

A second order multiconfiguration SCF procedure with optimum convergence journal, June 1985

Two-dimensional ferromagnetism of 3d, 4d, and 5dtransition metal monolayers on noble metal (001) substrates journal, February 1992

Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory journal, October 2012

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices journal, January 1975

Theory of spin-orbit coupling at LaAlO 3 /SrTiO 3 interfaces and SrTiO 3 surfaces journal, April 2013

Cubic contributions in multiconfigurational self-consistent-field (MCSCF) calculations journal, July 1982

Theory of the SrTiO 3 surface state two-dimensional electron gas journal, September 2012

Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides journal, August 1993

Quantum Spin Hall Effect in a Transition Metal Oxide Na 2 IrO 3 journal, June 2009

Dynamical mean-field theory from a quantum chemical perspective journal, March 2011

Efficient variational approach to the impurity problem and its application to the dynamical mean-field theory
journal, July 2013

Electron Correlation in Oxygen Vacancy in ${SrTiO}_{3}$
journal, November 2013

Electron spectroscopies for Ce compounds in the impurity model
journal, October 1983

Molecular Electronic-Structure Theory
book, August 2000

Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
journal, August 2013

Quantum confinement in perovskite oxide heterostructures: Tight binding instead of a nearly free electron picture
journal, September 2013

Novel $J_{eff} = 1 / 2$ Mott State Induced by Relativistic Spin-Orbit Coupling in ${Sr}_{2} {IrO}_{4}$
journal, August 2008

The renormalization group: Critical phenomena and the Kondo problem
journal, October 1975

Metal-insulator transitions
journal, October 1998

Mode damping in multiconfigurational Hartree–Fock procedures
journal, September 1980

Quantum cluster theories
journal, October 2005

Strongly Correlated Materials: Insights From Dynamical Mean-Field Theory
journal, March 2004

Metal-insulator phase diagram and orbital selectivity in three-orbital models with rotationally invariant Hund coupling
journal, March 2009

Fermi-liquid instabilities at magnetic quantum phase transitions
journal, August 2007

Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field
journal, July 2004

Correlated electrons in high-temperature superconductors
journal, July 1994

Continuous-time Monte Carlo methods for quantum impurity models
journal, May 2011

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states
journal, June 2011

The Kondo Problem to Heavy Fermions
book, January 1993

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

Optimization of orbitals for multiconfigurational reference states
journal, October 1978

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

Relation between the Anderson and Kondo Hamiltonians
journal, September 1966

Electric field tuning of spin-orbit coupling in ${KTaO}_{3}$ field-effect transistors
journal, September 2009

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations
journal, March 2005

A second order multiconfiguration SCF procedure with optimum convergence
journal, June 1985

Two-dimensional ferromagnetism of 3d, 4d, and 5dtransition metal monolayers on noble metal (001) substrates
journal, February 1992

Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory
journal, October 2012

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975

Theory of spin-orbit coupling at LaAlO $_{3}$ /SrTiO $_{3}$ interfaces and SrTiO $_{3}$ surfaces
journal, April 2013

Cubic contributions in multiconfigurational self-consistent-field (MCSCF) calculations
journal, July 1982

Theory of the SrTiO $_{3}$ surface state two-dimensional electron gas
journal, September 2012

Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides
journal, August 1993

Quantum Spin Hall Effect in a Transition Metal Oxide ${Na}_{2} {IrO}_{3}$
journal, June 2009

Dynamical mean-field theory from a quantum chemical perspective
journal, March 2011