Spin-flip methods in quantum chemistry

Casanova, David; Krylov, Anna I.

doi:10.1039/c9cp06507e

Spin-flip methods in quantum chemistry

Journal Article · Mon Jan 06 00:00:00 EST 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp06507e· OSTI ID:1803465

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Donostia International Physics Center (DIPC) (Spain); Basque Foundation for Science, Bilbao (Spain). IKERBASQUE; OSTI
Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry

This Perspective discusses salient features of the spin-flip approach to strong correlation and describes different methods that sprung from this idea. The spin-flip treatment exploits the different physics of low-spin and high-spin states and is based on the observation that correlation is small for same-spin electrons. By using a well-behaved high-spin state as a reference, one can access problematic low-spin states by deploying the same formal tools as in the excited-state treatments (i.e., linear response, propagator, or equation-of-motion theories). The Perspective reviews applications of this strategy within wave function and density functional theory frameworks as well as the extensions for molecular properties and spectroscopy. The utility of spin-flip methods is illustrated by examples. Limitations and proposed future directions are also discussed.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018910

OSTI ID:: 1803465

Alternate ID(s):: OSTI ID: 1593169

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 8 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals Shao, Yihan; Head-Gordon, Martin; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1545679	journal	March 2003
Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 15 https://doi.org/10.1063/1.1561052	journal	April 2003
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? Sears, John S.; Sherrill, C. David; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 20 https://doi.org/10.1063/1.1568735	journal	May 2003
Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 21 https://doi.org/10.1063/1.1569845	journal	June 2003
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene Levchenko, Sergey V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 120, Issue 1 https://doi.org/10.1063/1.1630018	journal	January 2004
MC‐SCF. I. The multi‐configuration self‐consistent‐field method Hinze, Juergen The Journal of Chemical Physics, Vol. 59, Issue 12 https://doi.org/10.1063/1.1680022	journal	December 1973
Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces Barbatti, M.; Paier, J.; Lischka, H. The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1807378	journal	December 2004
Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential Wang, Fan; Ziegler, Tom The Journal of Chemical Physics, Vol. 121, Issue 24 https://doi.org/10.1063/1.1821494	journal	January 2004
The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies Wang, Fan; Ziegler, Tom The Journal of Chemical Physics, Vol. 122, Issue 7 https://doi.org/10.1063/1.1844299	journal	February 2005
The effect of substituents on electronic states’ ordering in meta -xylylene diradicals: Qualitative insights from quantitative studies Wang, Tao; Krylov, Anna I. The Journal of Chemical Physics, Vol. 123, Issue 10 https://doi.org/10.1063/1.2018645	journal	September 2005
The spin-flip extended single excitation configuration interaction method Casanova, David; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 129, Issue 6 https://doi.org/10.1063/1.2965131	journal	August 2008
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions Manohar, Prashant U.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 129, Issue 19 https://doi.org/10.1063/1.3013087	journal	November 2008
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples Casanova, David; Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 130, Issue 4 https://doi.org/10.1063/1.3066652	journal	January 2009
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space Booth, George H.; Thom, Alex J. W.; Alavi, Ali The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3193710	journal	January 2009
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism Landau, Arie; Khistyaev, Kirill; Dolgikh, Stanislav The Journal of Chemical Physics, Vol. 132, Issue 1 https://doi.org/10.1063/1.3276630	journal	January 2010
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory Li, Zhendong; Liu, Wenjian The Journal of Chemical Physics, Vol. 133, Issue 6 https://doi.org/10.1063/1.3463799	journal	August 2010
Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character Rinkevicius, Zilvinas; Vahtras, Olav; Ågren, Hans The Journal of Chemical Physics, Vol. 133, Issue 11 https://doi.org/10.1063/1.3479401	journal	September 2010
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application Li, Zhendong; Liu, Wenjian; Zhang, Yong The Journal of Chemical Physics, Vol. 134, Issue 13 https://doi.org/10.1063/1.3573374	journal	April 2011
Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory Zhekova, Hristina R.; Seth, Michael; Ziegler, Tom The Journal of Chemical Physics, Vol. 135, Issue 18 https://doi.org/10.1063/1.3658643	journal	November 2011
Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation Li, Zhendong; Liu, Wenjian The Journal of Chemical Physics, Vol. 135, Issue 19 https://doi.org/10.1063/1.3660688	journal	November 2011
Theoretical and numerical assessments of spin-flip time-dependent density functional theory Li, Zhendong; Liu, Wenjian The Journal of Chemical Physics, Vol. 136, Issue 2 https://doi.org/10.1063/1.3676736	journal	January 2012
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties Stanton, John F.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 98, Issue 9 https://doi.org/10.1063/1.464746	journal	May 1993
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 103, Issue 3 https://doi.org/10.1063/1.469817	journal	July 1995
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks Bernard, Yves A.; Shao, Yihan; Krylov, Anna I. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4714499	journal	May 2012
Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method Minezawa, Noriyuki; Gordon, Mark S. The Journal of Chemical Physics, Vol. 137, Issue 3 https://doi.org/10.1063/1.4734314	journal	July 2012
Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach Casanova, David The Journal of Chemical Physics, Vol. 137, Issue 8 https://doi.org/10.1063/1.4747341	journal	August 2012
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ Sherrill, C. David; Krylov, Anna I.; Byrd, Edward F. C. The Journal of Chemical Physics, Vol. 109, Issue 11 https://doi.org/10.1063/1.477023	journal	September 1998
Spin-restricted open-shell coupled-cluster theory for excited states Szalay, Péter G.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 112, Issue 9 https://doi.org/10.1063/1.480952	journal	March 2000
Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods Dutta, Achintya Kumar; Pal, Sourav; Ghosh, Debashree The Journal of Chemical Physics, Vol. 139, Issue 12 https://doi.org/10.1063/1.4821936	journal	September 2013
Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach Casanova, David The Journal of Chemical Physics, Vol. 140, Issue 14 https://doi.org/10.1063/1.4870638	journal	April 2014
Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation Mayhall, Nicholas J.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 141, Issue 4 https://doi.org/10.1063/1.4889918	journal	July 2014
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4891984	journal	August 2014
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules Nikiforov, Alexander; Gamez, Jose A.; Thiel, Walter The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896372	journal	September 2014
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required Mayhall, Nicholas J.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4896659	journal	October 2014
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis Luzanov, Anatoliy V.; Casanova, David; Feng, Xintian The Journal of Chemical Physics, Vol. 142, Issue 22 https://doi.org/10.1063/1.4921635	journal	June 2015
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella The Journal of Chemical Physics, Vol. 143, Issue 6 https://doi.org/10.1063/1.4927785	journal	August 2015
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz Lefrancois, Daniel; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4931653	journal	September 2015
Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 143, Issue 23 https://doi.org/10.1063/1.4937571	journal	December 2015
Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems Casanova, David; Krylov, Anna I. The Journal of Chemical Physics, Vol. 144, Issue 1 https://doi.org/10.1063/1.4939222	journal	January 2016
A deterministic alternative to the full configuration interaction quantum Monte Carlo method Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y. The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4955109	journal	July 2016
Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator Lefrancois, Daniel; Rehn, Dirk R.; Dreuw, Andreas The Journal of Chemical Physics, Vol. 145, Issue 8 https://doi.org/10.1063/1.4961298	journal	August 2016
Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks Nanda, Kaushik D.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4967860	journal	November 2016
Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study Li, Yuanying; Liu, Fengyi; Wang, Bin The Journal of Chemical Physics, Vol. 145, Issue 24 https://doi.org/10.1063/1.4972825	journal	December 2016
Incremental full configuration interaction Zimmerman, Paul M. The Journal of Chemical Physics, Vol. 146, Issue 10 https://doi.org/10.1063/1.4977727	journal	March 2017
Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method Nanda, Kaushik D.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 146, Issue 22 https://doi.org/10.1063/1.4984822	journal	June 2017
Short-range density functional correlation within the restricted active space CI method Casanova, David The Journal of Chemical Physics, Vol. 148, Issue 12 https://doi.org/10.1063/1.5018895	journal	March 2018
Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix Lee, Seunghoon; Filatov, Michael; Lee, Sangyoub The Journal of Chemical Physics, Vol. 149, Issue 10 https://doi.org/10.1063/1.5044202	journal	September 2018
Singlet fission in spiroconjugated dimers Sandoval-Salinas, María E.; Carreras, Abel; Casado, Juan The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5097048	journal	May 2019
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 Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5108762	journal	July 2019
Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets Pokhilko, Pavel; Izmodenov, Daniil; Krylov, Anna I. The Journal of Chemical Physics, Vol. 152, Issue 3 https://doi.org/10.1063/1.5138643	journal	January 2020
Conical intersections and double excitations in time-dependent density functional theory Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason Molecular Physics, Vol. 104, Issue 5-7 https://doi.org/10.1080/00268970500417762	journal	March 2006
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods Epifanovsky, Evgeny; Krylov, Anna I. Molecular Physics, Vol. 105, Issue 19-22 https://doi.org/10.1080/00268970701549397	journal	October 2007
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Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space Krylov, Anna I. Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093602	journal	May 2008
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