Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

Phillips, Jordan J.; Zgid, Dominika

doi:10.1063/1.4884951

Title: Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

Journal Article · Wed Jun 25 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4884951· OSTI ID:1843744

Phillips, Jordan J. ^[1]; Zgid, Dominika ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H₃₂ finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Furthermore, our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0010381

OSTI ID:: 1843744

Journal Information:: Journal of Chemical Physics, Vol. 140, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 75 works

Citation information provided by
Web of Science

References (73)

Ab initio Gorkov-Green's function calculations of open-shell nuclei Somà, V.; Barbieri, C.; Duguet, T. Physical Review C, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevC.87.011303	journal	January 2013
Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian Gidofalvi, Gergely; Mazziotti, David A. The Journal of Chemical Physics, Vol. 129, Issue 13 https://doi.org/10.1063/1.2983652	journal	October 2008
The connection between self-interaction and static correlation: a random phase approximation perspective Henderson, Thomas M.; Scuseria, Gustavo E. Molecular Physics, Vol. 108, Issue 19-20 https://doi.org/10.1080/00268976.2010.507227	journal	August 2010
Problems in electron propagator calculations of the correlation energy Jaszuński, M.; Pickup, B. T.; McWeeny, R. Chemical Physics Letters, Vol. 90, Issue 3 https://doi.org/10.1016/0009-2614(82)80018-3	journal	July 1982
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory Caruso, Fabio; Rohr, Daniel R.; Hellgren, Maria Physical Review Letters, Vol. 110, Issue 14 https://doi.org/10.1103/PhysRevLett.110.146403	journal	April 2013
Dynamical mean-field theory from a quantum chemical perspective Zgid, Dominika; Chan, Garnet Kin-Lic arXiv https://doi.org/10.48550/arxiv.1012.3609	text	January 2010
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics Moreira, Ibério de P. R.; Illas, Francesc Physical Chemistry Chemical Physics, Vol. 8, Issue 14 https://doi.org/10.1039/b515732c	journal	January 2006
The density-matrix renormalization group Schollwoeck, Ulrich arXiv https://doi.org/10.48550/arxiv.cond-mat/0409292	text	January 2004
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
New electron correlation theories for transition metal chemistry Marti, Konrad H.; Reiher, Markus Physical Chemistry Chemical Physics, Vol. 13, Issue 15 https://doi.org/10.1039/c0cp01883j	journal	January 2011
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely The Journal of Physical Chemistry A, Vol. 115, Issue 22 https://doi.org/10.1021/jp2017192	journal	June 2011
VESTA : a three-dimensional visualization system for electronic and structural analysis Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 41, Issue 3 https://doi.org/10.1107/S0021889808012016	journal	May 2008
Levels of self-consistency in the GW approximation Stan, Adrian; Dahlen, Nils Erik; van Leeuwen, Robert The Journal of Chemical Physics, Vol. 130, Issue 11 https://doi.org/10.1063/1.3089567	journal	March 2009
Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method Sinitskiy, Anton V.; Greenman, Loren; Mazziotti, David A. The Journal of Chemical Physics, Vol. 133, Issue 1 https://doi.org/10.1063/1.3459059	journal	July 2010
Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method Staroverov, Viktor N.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 117, Issue 24 https://doi.org/10.1063/1.1523060	journal	December 2002
Describing static correlation in bond dissociation by Kohn–Sham density functional theory Fuchs, M.; Niquet, Y. -M.; Gonze, X. The Journal of Chemical Physics, Vol. 122, Issue 9 https://doi.org/10.1063/1.1858371	journal	March 2005
Entanglement and Polyradical Character of Polycyclic Aromatic Hydrocarbons Predicted by Projected Hartree–Fock Theory Rivero, Pablo; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E. The Journal of Physical Chemistry B, Vol. 117, Issue 42 https://doi.org/10.1021/jp401478v	journal	May 2013
Self-interaction in Green's-function theory of the hydrogen atom Nelson, W.; Bokes, P.; Rinke, Patrick arXiv https://doi.org/10.48550/arxiv.cond-mat/0701592	preprint	January 2007
Ab initio self-consistent Gorkov-Green's function calculations of semi-magic nuclei: Numerical implementation at second order with a two-nucleon interaction Somà, V.; Barbieri, C.; Duguet, T. Physical Review C, Vol. 89, Issue 2 https://doi.org/10.1103/PhysRevC.89.024323	journal	February 2014
How much double excitation character do the lowest excited states of linear polyenes have? Starcke, Jan Hendrik; Wormit, Michael; Schirmer, Jochen Chemical Physics, Vol. 329, Issue 1-3 https://doi.org/10.1016/j.chemphys.2006.07.020	journal	October 2006
Strong correlations via constrained-pairing mean-field theory Tsuchimochi, Takashi; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3237029	journal	September 2009
Valence one-electron and shake-up ionization bands of carbon clusters. I. The Cn (n=3,5,7,9) chains Deleuze, M. S.; Giuffreda, M. G.; François, J. -P. The Journal of Chemical Physics, Vol. 111, Issue 13 https://doi.org/10.1063/1.479880	journal	October 1999
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation Dahlen, Nils Erik; van Leeuwen, Robert The Journal of Chemical Physics, Vol. 122, Issue 16 https://doi.org/10.1063/1.1884965	journal	April 2005
Range-Separated Brueckner Coupled Cluster Doubles Theory Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E. Physical Review Letters, Vol. 112, Issue 13 https://doi.org/10.1103/PhysRevLett.112.133002	journal	April 2014
Self-consistent GW: All-electron implementation with localized basis functions Caruso, Fabio; Rinke, Patrick; Ren, Xinguo arXiv https://doi.org/10.48550/arxiv.1304.4039	text	January 2013
Fully self-consistent GW calculations for atoms and molecules Stan, A.; Dahlen, N. E.; Leeuwen, R. van Europhysics Letters (EPL), Vol. 76, Issue 2 https://doi.org/10.1209/epl/i2006-10266-6	journal	October 2006
Communication: Random phase approximation renormalized many-body perturbation theory Bates, Jefferson E.; Furche, Filipp The Journal of Chemical Physics, Vol. 139, Issue 17 https://doi.org/10.1063/1.4827254	journal	November 2013
Molecular tests of the random phase approximation to the exchange-correlation energy functional Furche, Filipp Physical Review B, Vol. 64, Issue 19 https://doi.org/10.1103/PhysRevB.64.195120	journal	October 2001
Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals Scuseria, Gustavo E.; Tsuchimochi, Takashi The Journal of Chemical Physics, Vol. 131, Issue 16 https://doi.org/10.1063/1.3257965	journal	October 2009
Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.245117	journal	December 2011
Ab initio self-consistent Gorkov-Green's function calculations of semimagic nuclei: Formalism at second order with a two-nucleon interaction Somà, V.; Duguet, T.; Barbieri, C. Physical Review C, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevC.84.064317	journal	December 2011
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory Caruso, Fabio; Rohr, Daniel R.; Hellgren, Maria arXiv https://doi.org/10.48550/arxiv.1210.8300	text	January 2012
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces Olsen, Jeppe; Roos, Björn O.; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 89, Issue 4 https://doi.org/10.1063/1.455063	journal	August 1988
Second‐order perturbation theory with a complete active space self‐consistent field reference function Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O. The Journal of Chemical Physics, Vol. 96, Issue 2 https://doi.org/10.1063/1.462209	journal	January 1992
Comment on “Total Energy Method from Many-Body Formulation” Fuchs, M.; Burke, K.; Niquet, Y. -M. Physical Review Letters, Vol. 90, Issue 18 https://doi.org/10.1103/PhysRevLett.90.189701	journal	May 2003
The Dalton quantum chemistry program system: The Dalton program Aidas, Kestutis; Angeli, Celestino; Bak, Keld L. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3 https://doi.org/10.1002/wcms.1172	journal	September 2013
Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories Garza, Alejandro J.; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 138, Issue 13 https://doi.org/10.1063/1.4796545	journal	April 2013
Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro arXiv https://doi.org/10.48550/arxiv.1110.1746	text	January 2011
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule Siegbahn, Per E. M.; Almlöf, Jan; Heiberg, Anders The Journal of Chemical Physics, Vol. 74, Issue 4 https://doi.org/10.1063/1.441359	journal	February 1981
Coupled cluster channels in the homogeneous electron gas Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4867783	journal	March 2014
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method Siegbahn, Per; Heiberg, Anders; Roos, Björn Physica Scripta, Vol. 21, Issue 3-4 https://doi.org/10.1088/0031-8949/21/3-4/014	journal	January 1980
Static correlation beyond the random phase approximation: Dissociating H ₂ with the Bethe-Salpeter equation and time-dependent GW Olsen, Thomas; Thygesen, Kristian S. The Journal of Chemical Physics, Vol. 140, Issue 16 https://doi.org/10.1063/1.4871875	journal	April 2014
Dynamical mean-field theory from a quantum chemical perspective Zgid, Dominika; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 134, Issue 9 https://doi.org/10.1063/1.3556707	journal	March 2011
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
Many‐Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms Doll, Jimmie D.; Reinhardt, William P. The Journal of Chemical Physics, Vol. 57, Issue 3 https://doi.org/10.1063/1.1678374	journal	August 1972
Ab-initio self-consistent Gorkov-Green's function calculations of semi-magic nuclei - I. Formalism at second order with a two-nucleon interaction Soma, V.; Duguet, T.; Barbieri, C. arXiv https://doi.org/10.48550/arxiv.1109.6230	text	January 2011
Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group Hachmann, Johannes; Cardoen, Wim; Chan, Garnet Kin-Lic arXiv https://doi.org/10.48550/arxiv.cond-mat/0606115	text	January 2006
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems Malmqvist, Per Åke; Pierloot, Kristine; Shahi, Abdul Rehaman Moughal The Journal of Chemical Physics, Vol. 128, Issue 20 https://doi.org/10.1063/1.2920188	journal	May 2008
Particle-particle propagator in the algebraic diagrammatic construction scheme at third order Tarantelli, A.; Cederbaum, L. S. Physical Review A, Vol. 39, Issue 4 https://doi.org/10.1103/PhysRevA.39.1656	journal	February 1989
One‐electron density matrices and energy gradients in second‐order electron propagator theory Cioslowski, Jerzy; Ortiz, J. V. The Journal of Chemical Physics, Vol. 96, Issue 11 https://doi.org/10.1063/1.462291	journal	June 1992
A Unified View of the Theoretical Description of Magnetic Coupling in Molecular Chemistry and Solid State Physics Moreira, Iberio de P. R.; Illas, Francesc ChemInform, Vol. 37, Issue 27 https://doi.org/10.1002/chin.200627277	journal	July 2006
The ALPS project release 1.3: Open-source software for strongly correlated systems Albuquerque, A. F.; Alet, F.; Corboz, P. Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2 https://doi.org/10.1016/j.jmmm.2006.10.304	journal	March 2007
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange Moussa, Jonathan E. The Journal of Chemical Physics, Vol. 140, Issue 1 https://doi.org/10.1063/1.4855255	journal	January 2014
Describing static correlation in bond dissociation by Kohn-Sham density functional theory Fuchs, M.; Niquet, Y. -M.; Gonze, X. arXiv https://doi.org/10.48550/arxiv.cond-mat/0410482	text	January 2004
Strong correlations via constrained-pairing mean-field theory Tsuchimochi, Takashi; Scuseria, Gustavo E. arXiv https://doi.org/10.48550/arxiv.0904.2010	text	January 2009
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange Moussa, Jonathan E. arXiv https://doi.org/10.48550/arxiv.1303.3847	text	January 2013
A multiconfigurational hybrid density-functional theory Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aa. The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4733672	journal	July 2012
A comparison between the Mo/ller–Plesset and Green’s function perturbative approaches to the calculation of the correlation energy in the many‐electron problem Holleboom, L. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 93, Issue 8 https://doi.org/10.1063/1.459578	journal	October 1990
Projected Hartree–Fock theory Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Tsuchimochi, Takashi The Journal of Chemical Physics, Vol. 136, Issue 16 https://doi.org/10.1063/1.4705280	journal	April 2012
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
On green's functions and their applications Cederbaum, L. S. International Journal of Quantum Chemistry, Vol. 38, Issue S24 https://doi.org/10.1002/qua.560382439	journal	March 1990
Second-order perturbation theory with a CASSCF reference function Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a012	journal	July 1990
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group Hachmann, Johannes; Cardoen, Wim; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 125, Issue 14 https://doi.org/10.1063/1.2345196	journal	October 2006
Predicting Singlet–Triplet Energy Splittings with Projected Hartree–Fock Methods Rivero, Pablo; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E. The Journal of Physical Chemistry A, Vol. 117, Issue 33 https://doi.org/10.1021/jp405755z	journal	July 2013
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Electron correlation and the self-interaction error of density functional theory Polo, Victor; Kraka, Elfi; Cremer, Dieter Molecular Physics, Vol. 100, Issue 11 https://doi.org/10.1080/00268970110111788	journal	June 2002
Simplified Green-function approximations: Further assessment of a polarization model for second-order calculation of outer-valence ionization potentials in molecules Casida, Mark E.; Chong, Delano P. Physical Review A, Vol. 44, Issue 9 https://doi.org/10.1103/PhysRevA.44.5773	journal	November 1991
Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW Olsen, Thomas; Thygesen, Kristian S. arXiv https://doi.org/10.48550/arxiv.1312.5596	text	January 2013
Green's function calculations of ground-state correlation energies Langhoff, P. W.; Hernandez, A. J. Chemical Physics Letters, Vol. 49, Issue 2 https://doi.org/10.1016/0009-2614(77)80606-4	journal	July 1977
Self-interaction in Green’s-function theory of the hydrogen atom Nelson, W.; Bokes, P.; Rinke, Patrick Physical Review A, Vol. 75, Issue 3 https://doi.org/10.1103/PhysRevA.75.032505	journal	March 2007
On the universality of the long-/short-range separation in multiconfigurational density-functional theory Fromager, Emmanuel; Toulouse, Julien; Jensen, Hans Jørgen Aa. The Journal of Chemical Physics, Vol. 126, Issue 7 https://doi.org/10.1063/1.2566459	journal	February 2007
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry: Electron propagator theory Ortiz, Joseph Vincent Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2 https://doi.org/10.1002/wcms.1116	journal	September 2012

Cited By (26)

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism Beuerle, Matthias; Ochsenfeld, Christian The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5052572	journal	December 2018
Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4967449	journal	November 2016
Effect of propagator renormalization on the band gap of insulating solids Iskakov, Sergei; Rusakov, Alexander A.; Zgid, Dominika arXiv https://doi.org/10.48550/arxiv.1812.07027	text	January 2018
Communication: Towards ab initio self-energy embedding theory in quantum chemistry Lan, Tran Nguyen; Kananenka, Alexei A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938562	journal	December 2015
Self-consistent second-order Green’s function perturbation theory for periodic systems Rusakov, Alexander A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 144, Issue 5 https://doi.org/10.1063/1.4940900	journal	February 2016
Stochastic resolution of identity second-order Matsubara Green’s function theory Takeshita, Tyler Y.; Dou, Wenjie; Smith, Daniel G. A. The Journal of Chemical Physics, Vol. 151, Issue 4 https://doi.org/10.1063/1.5108840	journal	July 2019
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic arXiv https://doi.org/10.48550/arxiv.1705.01608	text	January 2017
Even-handed subsystem selection in projection-based embedding Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F. The Journal of Chemical Physics, Vol. 149, Issue 14 https://doi.org/10.1063/1.5050533	journal	October 2018
Finite temperature quantum embedding theories for correlated systems Zgid, Dominika; Gull, Emanuel New Journal of Physics, Vol. 19, Issue 2 https://doi.org/10.1088/1367-2630/aa5d34	journal	February 2017
Effect of propagator renormalization on the band gap of insulating solids Iskakov, Sergei; Rusakov, Alexander A.; Zgid, Dominika Physical Review B, Vol. 100, Issue 8 https://doi.org/10.1103/physrevb.100.085112	journal	August 2019
Efficient computation of the second-Born self-energy using tensor-contraction operations Tuovinen, Riku; Covito, Fabio; Sentef, Michael A. The Journal of Chemical Physics, Vol. 151, Issue 17 https://doi.org/10.1063/1.5121820	journal	November 2019
Coupled cluster Green function: Model involving single and double excitations Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A. The Journal of Chemical Physics, Vol. 144, Issue 14 https://doi.org/10.1063/1.4944960	journal	April 2016
Systematically improvable multi-scale solver for correlated electron systems Kananenka, Alexei A.; Gull, Emanuel; Zgid, Dominika arXiv https://doi.org/10.48550/arxiv.1410.5118	text	January 2014
Even-handed subsystem selection in projection-based embedding Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F. arXiv https://doi.org/10.48550/arxiv.1809.03004	text	January 2018
Communication: Explicitly correlated formalism for second-order single-particle Green’s function Pavošević, Fabijan; Peng, Chong; Ortiz, J. V. The Journal of Chemical Physics, Vol. 147, Issue 12 https://doi.org/10.1063/1.5000916	journal	September 2017
Exploring connections between statistical mechanics and Green's functions for realistic systems. Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika arXiv https://doi.org/10.48550/arxiv.1605.06563	text	January 2016
One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms Hirata, So; Doran, Alexander E.; Knowles, Peter J. The Journal of Chemical Physics, Vol. 147, Issue 4 https://doi.org/10.1063/1.4994837	journal	July 2017
Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD) Kosugi, Taichi; Nishi, Hirofumi; Furukawa, Yoritaka arXiv https://doi.org/10.48550/arxiv.1803.01520	text	January 2018
Properties of advanced coupled-cluster Green's function Peng, Bo; Kowalski, Karol Molecular Physics, Vol. 116, Issue 5-6 https://doi.org/10.1080/00268976.2017.1351630	journal	July 2017
Local density approximation in site-occupation embedding theory Senjean, Bruno; Tsuchiizu, Masahisa; Robert, Vincent Molecular Physics, Vol. 115, Issue 1-2 https://doi.org/10.1080/00268976.2016.1182224	journal	May 2016
Fractional charge and spin errors in self-consistent Green’s function theory Phillips, Jordan J.; Kananenka, Alexei A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 142, Issue 19 https://doi.org/10.1063/1.4921259	journal	May 2015
Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules Teke, Nakul K.; Pavošević, Fabijan; Peng, Chong The Journal of Chemical Physics, Vol. 150, Issue 21 https://doi.org/10.1063/1.5090983	journal	June 2019
Local Hamiltonians for quantitative Green's function embedding methods Rusakov, Alexander A.; Phillips, Jordan J.; Zgid, Dominika The Journal of Chemical Physics, Vol. 141, Issue 19 https://doi.org/10.1063/1.4901432	journal	November 2014
Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD) Kosugi, Taichi; Nishi, Hirofumi; Furukawa, Yoritaka The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5029535	journal	June 2018
Sparse sampling approach to efficient ab initio calculations at finite temperature Li, Jia; Wallerberger, Markus; Chikano, Naoya Physical Review B, Vol. 101, Issue 3 https://doi.org/10.1103/physrevb.101.035144	journal	January 2020
Finite temperature quantum embedding theories for correlated systems Zgid, Dominika; Gull, Emanuel arXiv https://doi.org/10.48550/arxiv.1611.00395	text	January 2016

Similar Records

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

Journal Article · Sat Jun 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1843744

Zgid, Dominika

Self-consistent second-order Green’s function perturbation theory for periodic systems

Journal Article · Wed Feb 03 00:00:00 EST 2016 · Journal of Chemical Physics · OSTI ID:1843744

Rusakov, Alexander A.; Zgid, Dominika

Fractional charge and spin errors in self-consistent Green’s function theory

Journal Article · Tue May 19 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1843744

Phillips, Jordan J.; Kananenka, Alexei A.; Zgid, Dominika

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Full configuration interaction
Density-matrix
Many body problems
Fourier analysis
Ab-initio methods
Perturbation theory
Dyson-Schwinger equation
Correlation energy
Crystal lattices
Coupled-cluster methods

Title: Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

Citation Formats

References (73)

Cited By (26)

Similar Records

Related Subjects