Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
Abstract
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.
- Authors:
-
- Univ. of Michigan, Ann Arbor, MI (United States)
- Publication Date:
- Research Org.:
- Univ. of Michigan, Ann Arbor, MI (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1843744
- Grant/Contract Number:
- SC0010381
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 140; Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 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
Citation Formats
Phillips, Jordan J., and Zgid, Dominika. Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory. United States: N. p., 2014.
Web. doi:10.1063/1.4884951.
Phillips, Jordan J., & Zgid, Dominika. Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory. United States. https://doi.org/10.1063/1.4884951
Phillips, Jordan J., and Zgid, Dominika. Wed .
"Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory". United States. https://doi.org/10.1063/1.4884951. https://www.osti.gov/servlets/purl/1843744.
@article{osti_1843744,
title = {Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory},
author = {Phillips, Jordan J. and Zgid, Dominika},
abstractNote = {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.},
doi = {10.1063/1.4884951},
journal = {Journal of Chemical Physics},
number = 24,
volume = 140,
place = {United States},
year = {Wed Jun 25 00:00:00 EDT 2014},
month = {Wed Jun 25 00:00:00 EDT 2014}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 75 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Ab initio Gorkov-Green's function calculations of open-shell nuclei
journal, January 2013
- Somà, V.; Barbieri, C.; Duguet, T.
- Physical Review C, Vol. 87, Issue 1
Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian
journal, October 2008
- Gidofalvi, Gergely; Mazziotti, David A.
- The Journal of Chemical Physics, Vol. 129, Issue 13
The connection between self-interaction and static correlation: a random phase approximation perspective
journal, August 2010
- Henderson, Thomas M.; Scuseria, Gustavo E.
- Molecular Physics, Vol. 108, Issue 19-20
Problems in electron propagator calculations of the correlation energy
journal, July 1982
- Jaszuński, M.; Pickup, B. T.; McWeeny, R.
- Chemical Physics Letters, Vol. 90, Issue 3
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
journal, April 2013
- Caruso, Fabio; Rohr, Daniel R.; Hellgren, Maria
- Physical Review Letters, Vol. 110, Issue 14
Dynamical mean-field theory from a quantum chemical perspective
text, January 2010
- Zgid, Dominika; Chan, Garnet Kin-Lic
- arXiv
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics
journal, January 2006
- Moreira, Ibério de P. R.; Illas, Francesc
- Physical Chemistry Chemical Physics, Vol. 8, Issue 14
Challenges for Density Functional Theory
journal, December 2011
- Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
- Chemical Reviews, Vol. 112, Issue 1
New electron correlation theories for transition metal chemistry
journal, January 2011
- Marti, Konrad H.; Reiher, Markus
- Physical Chemistry Chemical Physics, Vol. 13, Issue 15
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965
- Hedin, Lars
- Physical Review, Vol. 139, Issue 3A
Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size
journal, June 2011
- Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely
- The Journal of Physical Chemistry A, Vol. 115, Issue 22
VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 41, Issue 3
Levels of self-consistency in the GW approximation
journal, March 2009
- Stan, Adrian; Dahlen, Nils Erik; van Leeuwen, Robert
- The Journal of Chemical Physics, Vol. 130, Issue 11
Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method
journal, July 2010
- Sinitskiy, Anton V.; Greenman, Loren; Mazziotti, David A.
- The Journal of Chemical Physics, Vol. 133, Issue 1
Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method
journal, December 2002
- Staroverov, Viktor N.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 117, Issue 24
Describing static correlation in bond dissociation by Kohn–Sham density functional theory
journal, March 2005
- Fuchs, M.; Niquet, Y. -M.; Gonze, X.
- The Journal of Chemical Physics, Vol. 122, Issue 9
Entanglement and Polyradical Character of Polycyclic Aromatic Hydrocarbons Predicted by Projected Hartree–Fock Theory
journal, May 2013
- Rivero, Pablo; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E.
- The Journal of Physical Chemistry B, Vol. 117, Issue 42
Self-interaction in Green's-function theory of the hydrogen atom
preprint, January 2007
- Nelson, W.; Bokes, P.; Rinke, Patrick
- arXiv
Ab initio self-consistent Gorkov-Green's function calculations of semi-magic nuclei: Numerical implementation at second order with a two-nucleon interaction
journal, February 2014
- Somà, V.; Barbieri, C.; Duguet, T.
- Physical Review C, Vol. 89, Issue 2
How much double excitation character do the lowest excited states of linear polyenes have?
journal, October 2006
- Starcke, Jan Hendrik; Wormit, Michael; Schirmer, Jochen
- Chemical Physics, Vol. 329, Issue 1-3
Strong correlations via constrained-pairing mean-field theory
journal, September 2009
- Tsuchimochi, Takashi; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 131, Issue 12
Valence one-electron and shake-up ionization bands of carbon clusters. I. The Cn (n=3,5,7,9) chains
journal, October 1999
- Deleuze, M. S.; Giuffreda, M. G.; François, J. -P.
- The Journal of Chemical Physics, Vol. 111, Issue 13
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation
journal, April 2005
- Dahlen, Nils Erik; van Leeuwen, Robert
- The Journal of Chemical Physics, Vol. 122, Issue 16
Range-Separated Brueckner Coupled Cluster Doubles Theory
journal, April 2014
- Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.
- Physical Review Letters, Vol. 112, Issue 13
Self-consistent GW: All-electron implementation with localized basis functions
text, January 2013
- Caruso, Fabio; Rinke, Patrick; Ren, Xinguo
- arXiv
Fully self-consistent GW calculations for atoms and molecules
journal, October 2006
- Stan, A.; Dahlen, N. E.; Leeuwen, R. van
- Europhysics Letters (EPL), Vol. 76, Issue 2
Communication: Random phase approximation renormalized many-body perturbation theory
journal, November 2013
- Bates, Jefferson E.; Furche, Filipp
- The Journal of Chemical Physics, Vol. 139, Issue 17
Molecular tests of the random phase approximation to the exchange-correlation energy functional
journal, October 2001
- Furche, Filipp
- Physical Review B, Vol. 64, Issue 19
Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals
journal, October 2009
- Scuseria, Gustavo E.; Tsuchimochi, Takashi
- The Journal of Chemical Physics, Vol. 131, Issue 16
Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study
journal, December 2011
- Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro
- Physical Review B, Vol. 84, Issue 24
Ab initio self-consistent Gorkov-Green's function calculations of semimagic nuclei: Formalism at second order with a two-nucleon interaction
journal, December 2011
- Somà, V.; Duguet, T.; Barbieri, C.
- Physical Review C, Vol. 84, Issue 6
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
text, January 2012
- Caruso, Fabio; Rohr, Daniel R.; Hellgren, Maria
- arXiv
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988
- Olsen, Jeppe; Roos, Björn O.; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 89, Issue 4
Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992
- Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
- The Journal of Chemical Physics, Vol. 96, Issue 2
Comment on “Total Energy Method from Many-Body Formulation”
journal, May 2003
- Fuchs, M.; Burke, K.; Niquet, Y. -M.
- Physical Review Letters, Vol. 90, Issue 18
The Dalton quantum chemistry program system: The Dalton program
journal, September 2013
- Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories
journal, April 2013
- Garza, Alejandro J.; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 138, Issue 13
Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
text, January 2011
- Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro
- arXiv
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
journal, February 1981
- Siegbahn, Per E. M.; Almlöf, Jan; Heiberg, Anders
- The Journal of Chemical Physics, Vol. 74, Issue 4
Coupled cluster channels in the homogeneous electron gas
journal, March 2014
- Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 140, Issue 12
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
journal, January 1980
- Siegbahn, Per; Heiberg, Anders; Roos, Björn
- Physica Scripta, Vol. 21, Issue 3-4
Static correlation beyond the random phase approximation: Dissociating H 2 with the Bethe-Salpeter equation and time-dependent GW
journal, April 2014
- Olsen, Thomas; Thygesen, Kristian S.
- The Journal of Chemical Physics, Vol. 140, Issue 16
Dynamical mean-field theory from a quantum chemical perspective
journal, March 2011
- Zgid, Dominika; Chan, Garnet Kin-Lic
- The Journal of Chemical Physics, Vol. 134, Issue 9
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
Many‐Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms
journal, August 1972
- Doll, Jimmie D.; Reinhardt, William P.
- The Journal of Chemical Physics, Vol. 57, Issue 3
Ab-initio self-consistent Gorkov-Green's function calculations of semi-magic nuclei - I. Formalism at second order with a two-nucleon interaction
text, January 2011
- Soma, V.; Duguet, T.; Barbieri, C.
- arXiv
Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group
text, January 2006
- Hachmann, Johannes; Cardoen, Wim; Chan, Garnet Kin-Lic
- arXiv
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
journal, May 2008
- Malmqvist, Per Åke; Pierloot, Kristine; Shahi, Abdul Rehaman Moughal
- The Journal of Chemical Physics, Vol. 128, Issue 20
Particle-particle propagator in the algebraic diagrammatic construction scheme at third order
journal, February 1989
- Tarantelli, A.; Cederbaum, L. S.
- Physical Review A, Vol. 39, Issue 4
One‐electron density matrices and energy gradients in second‐order electron propagator theory
journal, June 1992
- Cioslowski, Jerzy; Ortiz, J. V.
- The Journal of Chemical Physics, Vol. 96, Issue 11
A Unified View of the Theoretical Description of Magnetic Coupling in Molecular Chemistry and Solid State Physics
journal, July 2006
- Moreira, Iberio de P. R.; Illas, Francesc
- ChemInform, Vol. 37, Issue 27
The ALPS project release 1.3: Open-source software for strongly correlated systems
journal, March 2007
- Albuquerque, A. F.; Alet, F.; Corboz, P.
- Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
journal, January 2014
- Moussa, Jonathan E.
- The Journal of Chemical Physics, Vol. 140, Issue 1
Describing static correlation in bond dissociation by Kohn-Sham density functional theory
text, January 2004
- Fuchs, M.; Niquet, Y. -M.; Gonze, X.
- arXiv
Strong correlations via constrained-pairing mean-field theory
text, January 2009
- Tsuchimochi, Takashi; Scuseria, Gustavo E.
- arXiv
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
text, January 2013
- Moussa, Jonathan E.
- arXiv
A multiconfigurational hybrid density-functional theory
journal, July 2012
- Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aa.
- The Journal of Chemical Physics, Vol. 137, Issue 4
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
journal, October 1990
- Holleboom, L. J.; Snijders, J. G.
- The Journal of Chemical Physics, Vol. 93, Issue 8
Projected Hartree–Fock theory
journal, April 2012
- Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Tsuchimochi, Takashi
- The Journal of Chemical Physics, Vol. 136, Issue 16
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996
- Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
- Reviews of Modern Physics, Vol. 68, Issue 1
On green's functions and their applications
journal, March 1990
- Cederbaum, L. S.
- International Journal of Quantum Chemistry, Vol. 38, Issue S24
Second-order perturbation theory with a CASSCF reference function
journal, July 1990
- Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group
journal, October 2006
- Hachmann, Johannes; Cardoen, Wim; Chan, Garnet Kin-Lic
- The Journal of Chemical Physics, Vol. 125, Issue 14
Predicting Singlet–Triplet Energy Splittings with Projected Hartree–Fock Methods
journal, July 2013
- Rivero, Pablo; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E.
- The Journal of Physical Chemistry A, Vol. 117, Issue 33
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Electron correlation and the self-interaction error of density functional theory
journal, June 2002
- Polo, Victor; Kraka, Elfi; Cremer, Dieter
- Molecular Physics, Vol. 100, Issue 11
Simplified Green-function approximations: Further assessment of a polarization model for second-order calculation of outer-valence ionization potentials in molecules
journal, November 1991
- Casida, Mark E.; Chong, Delano P.
- Physical Review A, Vol. 44, Issue 9
Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW
text, January 2013
- Olsen, Thomas; Thygesen, Kristian S.
- arXiv
Green's function calculations of ground-state correlation energies
journal, July 1977
- Langhoff, P. W.; Hernandez, A. J.
- Chemical Physics Letters, Vol. 49, Issue 2
Self-interaction in Green’s-function theory of the hydrogen atom
journal, March 2007
- Nelson, W.; Bokes, P.; Rinke, Patrick
- Physical Review A, Vol. 75, Issue 3
On the universality of the long-/short-range separation in multiconfigurational density-functional theory
journal, February 2007
- Fromager, Emmanuel; Toulouse, Julien; Jensen, Hans Jørgen Aa.
- The Journal of Chemical Physics, Vol. 126, Issue 7
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry: Electron propagator theory
journal, September 2012
- Ortiz, Joseph Vincent
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2
Works referencing / citing this record:
Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism
journal, December 2018
- Beuerle, Matthias; Ochsenfeld, Christian
- The Journal of Chemical Physics, Vol. 149, Issue 24
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
journal, November 2016
- Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 145, Issue 20
Effect of propagator renormalization on the band gap of insulating solids
text, January 2018
- Iskakov, Sergei; Rusakov, Alexander A.; Zgid, Dominika
- arXiv
Communication: Towards ab initio self-energy embedding theory in quantum chemistry
journal, December 2015
- Lan, Tran Nguyen; Kananenka, Alexei A.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 143, Issue 24
Self-consistent second-order Green’s function perturbation theory for periodic systems
journal, February 2016
- Rusakov, Alexander A.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 144, Issue 5
Stochastic resolution of identity second-order Matsubara Green’s function theory
journal, July 2019
- Takeshita, Tyler Y.; Dou, Wenjie; Smith, Daniel G. A.
- The Journal of Chemical Physics, Vol. 151, Issue 4
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
text, January 2017
- Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic
- arXiv
Even-handed subsystem selection in projection-based embedding
journal, October 2018
- Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F.
- The Journal of Chemical Physics, Vol. 149, Issue 14
Finite temperature quantum embedding theories for correlated systems
journal, February 2017
- Zgid, Dominika; Gull, Emanuel
- New Journal of Physics, Vol. 19, Issue 2
Effect of propagator renormalization on the band gap of insulating solids
journal, August 2019
- Iskakov, Sergei; Rusakov, Alexander A.; Zgid, Dominika
- Physical Review B, Vol. 100, Issue 8
Efficient computation of the second-Born self-energy using tensor-contraction operations
journal, November 2019
- Tuovinen, Riku; Covito, Fabio; Sentef, Michael A.
- The Journal of Chemical Physics, Vol. 151, Issue 17
Coupled cluster Green function: Model involving single and double excitations
journal, April 2016
- Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A.
- The Journal of Chemical Physics, Vol. 144, Issue 14
Systematically improvable multi-scale solver for correlated electron systems
text, January 2014
- Kananenka, Alexei A.; Gull, Emanuel; Zgid, Dominika
- arXiv
Even-handed subsystem selection in projection-based embedding
text, January 2018
- Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F.
- arXiv
Communication: Explicitly correlated formalism for second-order single-particle Green’s function
journal, September 2017
- Pavošević, Fabijan; Peng, Chong; Ortiz, J. V.
- The Journal of Chemical Physics, Vol. 147, Issue 12
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
text, January 2016
- Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika
- arXiv
One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
journal, July 2017
- Hirata, So; Doran, Alexander E.; Knowles, Peter J.
- The Journal of Chemical Physics, Vol. 147, Issue 4
Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
text, January 2018
- Kosugi, Taichi; Nishi, Hirofumi; Furukawa, Yoritaka
- arXiv
Properties of advanced coupled-cluster Green's function
journal, July 2017
- Peng, Bo; Kowalski, Karol
- Molecular Physics, Vol. 116, Issue 5-6
Local density approximation in site-occupation embedding theory
journal, May 2016
- Senjean, Bruno; Tsuchiizu, Masahisa; Robert, Vincent
- Molecular Physics, Vol. 115, Issue 1-2
Fractional charge and spin errors in self-consistent Green’s function theory
journal, May 2015
- Phillips, Jordan J.; Kananenka, Alexei A.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 142, Issue 19
Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules
journal, June 2019
- Teke, Nakul K.; Pavošević, Fabijan; Peng, Chong
- The Journal of Chemical Physics, Vol. 150, Issue 21
Local Hamiltonians for quantitative Green's function embedding methods
journal, November 2014
- Rusakov, Alexander A.; Phillips, Jordan J.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 141, Issue 19
Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
journal, June 2018
- Kosugi, Taichi; Nishi, Hirofumi; Furukawa, Yoritaka
- The Journal of Chemical Physics, Vol. 148, Issue 22
Sparse sampling approach to efficient ab initio calculations at finite temperature
journal, January 2020
- Li, Jia; Wallerberger, Markus; Chikano, Naoya
- Physical Review B, Vol. 101, Issue 3
Finite temperature quantum embedding theories for correlated systems
text, January 2016
- Zgid, Dominika; Gull, Emanuel
- arXiv