Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

Peng, Bo; Pathak, Himadri; Panyala, Ajay R.; Vila, Fernando D.; Rehr, John J.; Kowalski, Karol

doi:10.1063/5.0233339

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

Journal Article · Fri Nov 22 00:00:00 EST 2024 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0233339· OSTI ID:2552937

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Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Univ. of Washington, Seattle, WA (United States)

In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152, 174113 (2020)]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz, ensuring the exactness in the expansion limit. In addition, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green’s function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green’s function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green’s function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green’s function approach and other Green’s function approaches in the numerical exact limit.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2552937

Report Number(s):: PNNL-SA--199399

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 161; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (87)

Calculation of properties with the coupled-cluster method Monkhorst, Hendrik J. International Journal of Quantum Chemistry, Vol. 12, Issue S11 https://doi.org/10.1002/qua.560120850	journal	January 1977
Coupled cluster approach to the single-particle Green's function Nooijen, Marcel; Snijders, Jaap G. International Journal of Quantum Chemistry, Vol. 44, Issue S26 https://doi.org/10.1002/qua.560440808	journal	March 1992
Coupled cluster Green's function method: Working equations and applications Nooijen, Marcel; Snijders, Jaap G. International Journal of Quantum Chemistry, Vol. 48, Issue 1 https://doi.org/10.1002/qua.560480103	journal	October 1993
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states Dreuw, Andreas; Wormit, Michael Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Issue 1 https://doi.org/10.1002/wcms.1206	journal	September 2014
Time‐dependent coupled‐cluster theory Sverdrup Ofstad, Benedicte; Aurbakken, Einar; Sigmundson Schøyen, Øyvind WIREs Computational Molecular Science https://doi.org/10.1002/wcms.1666	journal	May 2023
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method Meyer, Hans-Dieter; Worth, Graham A. Theoretical Chemistry Accounts, Vol. 109, Issue 5 https://doi.org/10.1007/s00214-003-0439-1	journal	June 2003
Review of biorthogonal coupled cluster representations for electronic excitation Schirmer, Jochen; Mertins, Frank Theoretical Chemistry Accounts, Vol. 125, Issue 3-6 https://doi.org/10.1007/s00214-009-0597-x	journal	July 2009
Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems Arponen, Jouko Annals of Physics, Vol. 151, Issue 2 https://doi.org/10.1016/0003-4916(83)90284-1	journal	December 1983
The multi-configurational time-dependent Hartree approach Meyer, H. -D.; Manthe, U.; Cederbaum, L. S. Chemical Physics Letters, Vol. 165, Issue 1 https://doi.org/10.1016/0009-2614(90)87014-i	journal	January 1990
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets Beck, M. Physics Reports, Vol. 324, Issue 1 https://doi.org/10.1016/S0370-1573(99)00047-2	journal	January 2000
Real-Time Time-Dependent Electronic Structure Theory Li, Xiaosong; Govind, Niranjan; Isborn, Christine Chemical Reviews, Vol. 120, Issue 18 https://doi.org/10.1021/acs.chemrev.0c00223	journal	August 2020
Real-Time Coupled-Cluster Approach for the Cumulant Green’s Function Vila, F. D.; Rehr, J. J.; Kas, J. J. Journal of Chemical Theory and Computation, Vol. 16, Issue 11 https://doi.org/10.1021/acs.jctc.0c00639	journal	October 2020
Real-Time Equation-of-Motion CCSD Cumulant Green’s Function Vila, F. D.; Kowalski, K.; Peng, B. Journal of Chemical Theory and Computation, Vol. 18, Issue 3 https://doi.org/10.1021/acs.jctc.1c01179	journal	February 2022
Accelerating Real-Time Coupled Cluster Methods with Single-Precision Arithmetic and Adaptive Numerical Integration Wang, Zhe; Peyton, Benjamin G.; Crawford, T. Daniel Journal of Chemical Theory and Computation, Vol. 18, Issue 9 https://doi.org/10.1021/acs.jctc.2c00490	journal	August 2022
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure Pathak, Himadri; Panyala, Ajay; Peng, Bo Journal of Chemical Theory and Computation, Vol. 19, Issue 8 https://doi.org/10.1021/acs.jctc.3c00045	journal	April 2023
Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory Williams-Young, David B.; Yuwono, Stephen H.; DePrince III, A. Eugene Journal of Chemical Theory and Computation, Vol. 19, Issue 24 https://doi.org/10.1021/acs.jctc.3c00911	journal	December 2023
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory Nascimento, Daniel R.; DePrince, A. Eugene Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00796	journal	November 2016
Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems Peng, Bo; Kowalski, Karol Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00313	journal	June 2018
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation Lange, Malte F.; Berkelbach, Timothy C. Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00455	journal	June 2018
A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature White, Alec F.; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 14, Issue 11 https://doi.org/10.1021/acs.jctc.8b00773	journal	September 2018
Approximate Green’s Function Coupled Cluster Method Employing Effective Dimension Reduction Peng, Bo; Van Beeumen, Roel; Williams-Young, David B. Journal of Chemical Theory and Computation, Vol. 15, Issue 5 https://doi.org/10.1021/acs.jctc.9b00172	journal	April 2019
Coupled Cluster as an Impurity Solver for Green’s Function Embedding Methods Shee, Avijit; Zgid, Dominika Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00603	journal	September 2019
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster Koulias, Lauren N.; Williams-Young, David B.; Nascimento, Daniel R. Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00729	journal	October 2019
Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems White, Alec F.; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00750	journal	October 2019
Reduced Scaling Real-Time Coupled Cluster Theory Peyton, Benjamin G.; Wang, Zhe; Crawford, T. Daniel The Journal of Physical Chemistry A, Vol. 127, Issue 40 https://doi.org/10.1021/acs.jpca.3c05151	journal	October 2023
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory Nascimento, Daniel R.; DePrince, A. Eugene The Journal of Physical Chemistry Letters, Vol. 8, Issue 13 https://doi.org/10.1021/acs.jpclett.7b01206	journal	June 2017
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth Journal of Chemical Theory and Computation, Vol. 11, Issue 2 https://doi.org/10.1021/ct500943m	journal	January 2015
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation Repisky, Michal; Konecny, Lukas; Kadek, Marius Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501078d	journal	February 2015
Electron localization following attosecond molecular photoionization Sansone, G.; Kelkensberg, F.; Pérez-Torres, J. F. Nature, Vol. 465, Issue 7299 https://doi.org/10.1038/nature09084	journal	June 2010
Real-time observation of valence electron motion Goulielmakis, Eleftherios; Loh, Zhi-Heng; Wirth, Adrian Nature, Vol. 466, Issue 7307 https://doi.org/10.1038/nature09212	journal	August 2010
Controlling dielectrics with the electric field of light Schultze, Martin; Bothschafter, Elisabeth M.; Sommer, Annkatrin Nature, Vol. 493, Issue 7430 https://doi.org/10.1038/nature11720	journal	December 2012
SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020
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
Time‐dependent coupled cluster approach: Excitation energy calculation using an orthogonally spin‐adapted formalism Takahashi, M.; Paldus, J. The Journal of Chemical Physics, Vol. 85, Issue 3 https://doi.org/10.1063/1.451241	journal	August 1986
Property evaluation and orbital relaxation in coupled cluster methods Salter, E. A.; Sekino, Hideo; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 87, Issue 1 https://doi.org/10.1063/1.453596	journal	July 1987
Coupled cluster response functions Koch, Henrik; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 93, Issue 5 https://doi.org/10.1063/1.458814	journal	September 1990
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
Second order many‐body perturbation approximations to the coupled cluster Green’s function Nooijen, Marcel; Snijders, Jaap G. The Journal of Chemical Physics, Vol. 102, Issue 4 https://doi.org/10.1063/1.468900	journal	January 1995
Alternative ansätze in single reference coupled‐cluster theory. III. A critical analysis of different methods Szalay, Péter G.; Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 103, Issue 1 https://doi.org/10.1063/1.469641	journal	July 1995
Time‐dependent coupled cluster approach to multimode vibronic dynamics Latha, G. Sree; Prasad, M. Durga The Journal of Chemical Physics, Vol. 105, Issue 8 https://doi.org/10.1063/1.472170	journal	August 1996
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory Phillips, Jordan J.; Zgid, Dominika The Journal of Chemical Physics, Vol. 140, Issue 24 https://doi.org/10.1063/1.4884951	journal	June 2014
Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians Kowalski, K.; Bhaskaran-Nair, K.; Shelton, W. A. The Journal of Chemical Physics, Vol. 141, Issue 9 https://doi.org/10.1063/1.4893527	journal	September 2014
Dynamical effects in electron spectroscopy Zhou, Jianqiang Sky; Kas, J. J.; Sponza, Lorenzo The Journal of Chemical Physics, Vol. 143, Issue 18 https://doi.org/10.1063/1.4934965	journal	November 2015
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
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
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics Sato, Takeshi; Pathak, Himadri; Orimo, Yuki The Journal of Chemical Physics, Vol. 148, Issue 5 https://doi.org/10.1063/1.5020633	journal	February 2018
Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms Bauman, Nicholas P.; Bylaska, Eric J.; Krishnamoorthy, Sriram The Journal of Chemical Physics, Vol. 151, Issue 1 https://doi.org/10.1063/1.5094643	journal	July 2019
Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches Park, Young Choon; Perera, Ajith; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5117841	journal	October 2019
A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy Nascimento, Daniel R.; DePrince, A. Eugene The Journal of Chemical Physics, Vol. 151, Issue 20 https://doi.org/10.1063/1.5125494	journal	November 2019
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation Banerjee, Samragni; Sokolov, Alexander Yu. The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5131771	journal	December 2019
Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra Rehr, J. J.; Vila, F. D.; Kas, J. J. The Journal of Chemical Physics, Vol. 152, Issue 17 https://doi.org/10.1063/5.0004865	journal	May 2020
Extended vibrational coupled cluster: Stationary states and dynamics Hansen, Mads Bøttger; Madsen, Niels Kristian; Christiansen, Ove The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0015413	journal	July 2020
Are multi-quasiparticle interactions important in molecular ionization? Mejuto-Zaera, Carlos; Weng, Guorong; Romanova, Mariya The Journal of Chemical Physics, Vol. 154, Issue 12 https://doi.org/10.1063/5.0044060	journal	March 2021
Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer Vila, Fernando D.; Rehr, John J.; Pathak, Himadri The Journal of Chemical Physics, Vol. 157, Issue 4 https://doi.org/10.1063/5.0099192	journal	July 2022
Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem Højlund, Mads Greisen; Zoccante, Alberto; Christiansen, Ove The Journal of Chemical Physics, Vol. 160, Issue 2 https://doi.org/10.1063/5.0186000	journal	January 2024
Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics Bao, Songhao; Raymond, Neil; Nooijen, Marcel The Journal of Chemical Physics, Vol. 160, Issue 9 https://doi.org/10.1063/5.0190034	journal	March 2024
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
On correlation effects in electron spectroscopies and the GW approximation Hedin, Lars Journal of Physics: Condensed Matter, Vol. 11, Issue 42 https://doi.org/10.1088/0953-8984/11/42/201	journal	October 1999
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
Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy Skeidsvoll, Andreas S.; Balbi, Alice; Koch, Henrik Physical Review A, Vol. 102, Issue 2 https://doi.org/10.1103/physreva.102.023115	journal	August 2020
Beyond the random-phase approximation: A new approximation scheme for the polarization propagator Schirmer, Jochen Physical Review A, Vol. 26, Issue 5 https://doi.org/10.1103/physreva.26.2395	journal	November 1982
Some aspects of the time-dependent coupled-cluster approach to dynamic response functions Dalgaard, Esper; Monkhorst, Hendrik J. Physical Review A, Vol. 28, Issue 3 https://doi.org/10.1103/physreva.28.1217	journal	September 1983
New approach to the one-particle Green's function for finite Fermi systems Schirmer, J.; Cederbaum, L. S.; Walter, O. Physical Review A, Vol. 28, Issue 3 https://doi.org/10.1103/physreva.28.1237	journal	September 1983
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics Miyagi, Haruhide; Madsen, Lars Bojer Physical Review A, Vol. 87, Issue 6 https://doi.org/10.1103/physreva.87.062511	journal	June 2013
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields Sato, Takeshi; Ishikawa, Kenichi L. Physical Review A, Vol. 88, Issue 2 https://doi.org/10.1103/physreva.88.023402	journal	August 2013
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules Bauch, S.; Sørensen, L. K.; Madsen, L. B. Physical Review A, Vol. 90, Issue 6 https://doi.org/10.1103/physreva.90.062508	journal	December 2014
Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields Sato, Takeshi; Ishikawa, Kenichi L. Physical Review A, Vol. 91, Issue 2 https://doi.org/10.1103/physreva.91.023417	journal	February 2015
Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function Peng, Bo; Kowalski, Karol Physical Review A, Vol. 94, Issue 6 https://doi.org/10.1103/physreva.94.062512	journal	December 2016
Coupled-cluster impurity solvers for dynamical mean-field theory Zhu, Tianyu; Jiménez-Hoyos, Carlos A.; McClain, James Physical Review B, Vol. 100, Issue 11 https://doi.org/10.1103/physrevb.100.115154	journal	September 2019
Dynamic mode decomposition for extrapolating nonequilibrium Green's-function dynamics Reeves, Cian C.; Yin, Jia; Zhu, Yuanran Physical Review B, Vol. 107, Issue 7 https://doi.org/10.1103/physrevb.107.075107	journal	February 2023
Time-dependent approach to the calculation of spectral functions Schönhammer, K.; Gunnarsson, O. Physical Review B, Vol. 18, Issue 12 https://doi.org/10.1103/physrevb.18.6606	journal	December 1978
Fully self-consistent G W and quasiparticle self-consistent G W for molecules Koval, P.; Foerster, D.; Sánchez-Portal, D. Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/physrevb.89.155417	journal	April 2014
Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the G W and related approximations McClain, James; Lischner, Johannes; Watson, Thomas Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/physrevb.93.235139	journal	June 2016
Time-dependent coupled-cluster approximation to nuclear dynamics. I. Application to a solvable model Hoodbhoy, P.; Negele, J. W. Physical Review C, Vol. 18, Issue 5 https://doi.org/10.1103/physrevc.18.2380	journal	November 1978
Time-dependent coupled-cluster approximation to nuclear dynamics. II. General formulation Hoodbhoy, P.; Negele, J. W. Physical Review C, Vol. 19, Issue 5 https://doi.org/10.1103/physrevc.19.1971	journal	April 1979
Time-dependent coupled-cluster method for atomic nuclei Pigg, D. A.; Hagen, G.; Nam, H. Physical Review C, Vol. 86, Issue 1 https://doi.org/10.1103/physrevc.86.014308	journal	July 2012
Attosecond Delays in Molecular Photoionization Huppert, Martin; Jordan, Inga; Baykusheva, Denitsa Physical Review Letters, Vol. 117, Issue 9 https://doi.org/10.1103/physrevlett.117.093001	journal	August 2016
Quasiparticle Self-Consistent G W Theory van Schilfgaarde, M.; Kotani, Takao; Faleev, S. Physical Review Letters, Vol. 96, Issue 22 https://doi.org/10.1103/physrevlett.96.226402	journal	June 2006
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
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/revmodphys.78.865	journal	August 2006
Delay in Photoemission Schultze, M.; Fiess, M.; Karpowicz, N. Science, Vol. 328, Issue 5986 https://doi.org/10.1126/science.1189401	journal	June 2010
Lorentz Meets Fano in Spectral Line Shapes: A Universal Phase and Its Laser Control Ott, C.; Kaldun, A.; Raith, P. Science, Vol. 340, Issue 6133 https://doi.org/10.1126/science.1234407	journal	May 2013
Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses Calegari, F.; Ayuso, D.; Trabattoni, A. Science, Vol. 346, Issue 6207 https://doi.org/10.1126/science.1254061	journal	October 2014
Measurement and laser control of attosecond charge migration in ionized iodoacetylene Kraus, P. M.; Mignolet, B.; Baykusheva, D. Science, Vol. 350, Issue 6262 https://doi.org/10.1126/science.aab2160	journal	October 2015
Photoionization in the time and frequency domain Isinger, M.; Squibb, R. J.; Busto, D. Science, Vol. 358, Issue 6365 https://doi.org/10.1126/science.aao7043	journal	November 2017
Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water Li, Shuai; Lu, Lixin; Bhattacharyya, Swarnendu Science, Vol. 383, Issue 6687 https://doi.org/10.1126/science.adn6059	journal	March 2024
Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-Ray Spectra Vila, F. D.; Kas, J. J.; Rehr, J. J. Frontiers in Chemistry, Vol. 9 https://doi.org/10.3389/fchem.2021.734945	journal	September 2021

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Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

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Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

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