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Title: Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1602591
Grant/Contract Number:  
[SC0018910]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 9]; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pokhilko, Pavel, and Krylov, Anna I. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians. United States: N. p., 2020. Web. doi:10.1063/1.5143318.
Pokhilko, Pavel, & Krylov, Anna I. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians. United States. doi:10.1063/1.5143318.
Pokhilko, Pavel, and Krylov, Anna I. Sat . "Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians". United States. doi:10.1063/1.5143318.
@article{osti_1602591,
title = {Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians},
author = {Pokhilko, Pavel and Krylov, Anna I.},
abstractNote = {},
doi = {10.1063/1.5143318},
journal = {Journal of Chemical Physics},
number = [9],
volume = [152],
place = {United States},
year = {2020},
month = {3}
}

Journal Article:
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Works referenced in this record:

The Bloch wave operator: generalizations and applications: II. The time-dependent case
journal, September 2003

  • Jolicard, Georges; Killingbeck, John P.
  • Journal of Physics A: Mathematical and General, Vol. 36, Issue 40
  • DOI: 10.1088/0305-4470/36/40/r01

On the Convergence of the Perturbation Method. I
journal, December 1949


Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
journal, November 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468022

Charge localization and Jahn–Teller distortions in the benzene dimer cation
journal, August 2008

  • Pieniazek, Piotr A.; Bradforth, Stephen E.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 129, Issue 7
  • DOI: 10.1063/1.2969107

Die Oberfl�chenwellen in der Elektronentheorie der Metalle
journal, November 1935


The Bloch wave operator: generalizations and applications: Part I. The time-independent case
journal, May 2003

  • Killingbeck, John P.; Jolicard, Georges
  • Journal of Physics A: Mathematical and General, Vol. 36, Issue 20
  • DOI: 10.1088/0305-4470/36/20/201

Obtaining a Heisenberg Hamiltonian from the Hubbard model
journal, January 1976

  • Cleveland, Charles L.; Medina A., Rodrigo
  • American Journal of Physics, Vol. 44, Issue 1
  • DOI: 10.1119/1.10537

Valence bond description of antiferromagnetic coupling in transition metal dimers
journal, May 1981

  • Noodleman, Louis
  • The Journal of Chemical Physics, Vol. 74, Issue 10
  • DOI: 10.1063/1.440939

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Kinetic exchange interaction in a narrow S-band
journal, May 1977


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Multireference coupled cluster theory in Fock space: with an application tos-tetrazine
journal, January 1991

  • Rittby, C. M. L.; Bartlett, R. J.
  • Theoretica Chimica Acta, Vol. 80, Issue 6
  • DOI: 10.1007/bf01119666

Excited state coupled cluster methods: Excited state coupled cluster methods
journal, November 2011

  • Sneskov, Kristian; Christiansen, Ove
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.99

On Degenerate Time-Independent Perturbation Theory
journal, July 1967

  • Soliverez, Carlos E.
  • American Journal of Physics, Vol. 35, Issue 7
  • DOI: 10.1119/1.1974198

Conjugate gradient algorithm for optimization under unitary matrix constraint
journal, September 2009


An effective Hamiltonian and time-independent perturbation theory
journal, December 1969


Studies in Perturbation Theory. IV. Solution of Eigenvalue Problem by Projection Operator Formalism
journal, September 1962

  • Löwdin, Per‐Olov
  • Journal of Mathematical Physics, Vol. 3, Issue 5
  • DOI: 10.1063/1.1724312

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
journal, January 2004

  • Levchenko, Sergey V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630018

Magnetic small-angle neutron scattering of bulk ferromagnets
journal, September 2014


Sur la théorie des perturbations des états liés
journal, March 1958


On the Theory of Quantum Mechanics
journal, October 1926

  • Dirac, P. A. M.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 112, Issue 762
  • DOI: 10.1098/rspa.1926.0133

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
journal, June 2011

  • Granovsky, Alexander A.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3596699

Triradicals
journal, December 2005

  • Krylov, Anna I.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 47
  • DOI: 10.1021/jp0528212

Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom
journal, June 2018

  • Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.8b00321

Multireference coupled‐cluster method using a single‐reference formalism
journal, January 1991

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 94, Issue 2
  • DOI: 10.1063/1.460031

Steepest Descent Algorithms for Optimization Under Unitary Matrix Constraint
journal, March 2008

  • Abrudan, Traian E.; Eriksson, Jan; Koivunen, Visa
  • IEEE Transactions on Signal Processing, Vol. 56, Issue 3
  • DOI: 10.1109/tsp.2007.908999

The Electronic Properties of Diradicals
journal, February 1972

  • Salem, Lionel; Rowland, Colin
  • Angewandte Chemie International Edition in English, Vol. 11, Issue 2
  • DOI: 10.1002/anie.197200921

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians
journal, October 2009

  • Maurice, Rémi; Bastardis, Roland; Graaf, Coen de
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 11
  • DOI: 10.1021/ct900326e

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
journal, January 2020

  • Pokhilko, Pavel; Izmodenov, Daniil; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 152, Issue 3
  • DOI: 10.1063/1.5138643

Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato(–1) and an hydroxo- or methoxo-ligands
journal, January 2005

  • López, Concepción; Costa, Ramon; Illas, Francesc
  • Dalton Transactions, Issue 13
  • DOI: 10.1039/b502264a

Electronic states at the surfaces of crystals: II. The approximation of tight binding: finite linear chain of atoms
journal, April 1939

  • Goodwin, E. T.
  • Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 35, Issue 2
  • DOI: 10.1017/s0305004100020922

Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required
journal, May 2015

  • Mayhall, Nicholas J.; Head-Gordon, Martin
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 10
  • DOI: 10.1021/acs.jpclett.5b00733

Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
journal, November 2012

  • Krylov, Anna I.; Gill, Peter M. W.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3
  • DOI: 10.1002/wcms.1122

Extension d'une formule de Lagrange à des problèmes de valeurs propres
journal, October 1960


Zur Elektronentheorie der Metalle
journal, January 1900


Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems
journal, July 2010

  • Monari, A.; Maynau, D.; Malrieu, J. -P.
  • The Journal of Chemical Physics, Vol. 133, Issue 4
  • DOI: 10.1063/1.3458642

General theory of effective Hamiltonians
journal, July 1981


Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory
journal, February 1995


General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
journal, July 2019

  • Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 151, Issue 3
  • DOI: 10.1063/1.5108762

Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory
journal, July 2011

  • Bartlett, Rodney J.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.76

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
journal, July 2017

  • Sadybekov, Arman; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 147, Issue 1
  • DOI: 10.1063/1.4990564

Spin‐adapted multireference coupled‐cluster approach: Linear approximation for two closed‐shell‐type reference configurations
journal, May 1988

  • Jeziorski, B.; Paldus, J.
  • The Journal of Chemical Physics, Vol. 88, Issue 9
  • DOI: 10.1063/1.454528

Equation of motion coupled cluster method for electron attachment
journal, March 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468592

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
journal, January 2009

  • Casanova, David; Slipchenko, Lyudmila V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 130, Issue 4
  • DOI: 10.1063/1.3066652

Zur Elektronentheorie der Metalle; II. Teil. Galvanomagnetische und thermomagnetische Effecte
journal, January 1900


Antisymmetric exchange in the trinuclear clusters of copper (II)
journal, January 1975

  • Tsukerblat, B. S.; Kuyavskaya, B. Ya.; Belinskii, M. I.
  • Theoretica Chimica Acta, Vol. 38, Issue 2
  • DOI: 10.1007/bf00581470

Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
journal, October 2014

  • Mayhall, Nicholas J.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 141, Issue 13
  • DOI: 10.1063/1.4896659

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
journal, September 2013

  • Malrieu, Jean Paul; Caballol, Rosa; Calzado, Carmen J.
  • Chemical Reviews, Vol. 114, Issue 1
  • DOI: 10.1021/cr300500z

The coupled-cluster revolution
journal, November 2010


Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations
journal, March 2002

  • Calzado, Carmen J.; Cabrero, Jesús; Malrieu, Jean Paul
  • The Journal of Chemical Physics, Vol. 116, Issue 10
  • DOI: 10.1063/1.1446024

Unitary Optimization of Localized Molecular Orbitals
journal, November 2013

  • Lehtola, Susi; Jónsson, Hannes
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400793q