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; Peng, Bo; Panyala, Ajay; Mutlu, Erdal; Bauman, Nicholas P.; Kowalski, Karol

doi:10.1063/5.0099192

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

Journal Article · Mon Aug 01 00:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0099192· OSTI ID:1882953

^[1]; ^[1]; ^[2]; ^[2]; ^[2]; ^[2]; ^[2]; ^[2]

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

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; AC05-76RL01830

OSTI ID:: 1882953

Alternate ID(s):: OSTI ID: 1879148

Report Number(s):: PNNL-SA-173143

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 157; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (93)

Investigation of an asymmetric triple-excitation correction for coupled-cluster energies Crawford, T. Daniel; Stanton, John F. International Journal of Quantum Chemistry, Vol. 70, Issue 4-5 https://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<601::aid-qua6>3.0.co;2-z	journal	January 1998
Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches Piecuch, Piotr; Gour, Jeffrey R.; Włoch, Marta International Journal of Quantum Chemistry, Vol. 109, Issue 14 https://doi.org/10.1002/qua.22367	journal	November 2009
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
Electron propagator theory with the ground state correlated by the coupled-cluster method Meissner, Leszek; Bartlett, Rodney J. International Journal of Quantum Chemistry, Vol. 48, Issue S27 https://doi.org/10.1002/qua.560480810	journal	March 1993
Electron Correlation in Small Molecules: Grafting CI onto CC Paldus, Josef; Li, Xiangzhu Topics in Current Chemistry https://doi.org/10.1007/3-540-48972-x_1	book	January 1999
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations Kucharski, Stanislaw A.; Bartlett, Rodney J. Theoretica Chimica Acta, Vol. 80, Issue 4-5 https://doi.org/10.1007/bf01117419	journal	January 1991
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q) Noro, Takeshi; Sekiya, Masahiro; Koga, Toshikatsu Theoretical Chemistry Accounts, Vol. 131, Issue 2 https://doi.org/10.1007/s00214-012-1124-z	journal	February 2012
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
Photoelectron spectrum of the water dimer Tomoda, Shinji; Achiba, Yohji; Kimura, Katsumi Chemical Physics Letters, Vol. 87, Issue 2 https://doi.org/10.1016/0009-2614(82)83586-0	journal	March 1982
Towards a full CCSDT model for electron correlation. CCSDT-n models Noga, Jozef; Bartlett, Rodney J.; Urban, Miroslav Chemical Physics Letters, Vol. 134, Issue 2 https://doi.org/10.1016/0009-2614(87)87107-5	journal	February 1987
A new implementation of the full CCSDT model for molecular electronic structure Scuseria, Gustavo E.; Schaefer, Henry F. Chemical Physics Letters, Vol. 152, Issue 4-5 https://doi.org/10.1016/0009-2614(88)80110-6	journal	November 1988
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO Geertsen, Jan; Rittby, Magnus; Bartlett, Rodney J. Chemical Physics Letters, Vol. 164, Issue 1 https://doi.org/10.1016/0009-2614(89)85202-9	journal	December 1989
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods Bartlett, Rodney J.; Watts, J. D.; Kucharski, S. A. Chemical Physics Letters, Vol. 165, Issue 6 https://doi.org/10.1016/0009-2614(90)87031-l	journal	February 1990
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states Comeau, Donald C.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 207, Issue 4-6 https://doi.org/10.1016/0009-2614(93)89023-b	journal	May 1993
Bound states of a many-particle system Coester, F. Nuclear Physics, Vol. 7 https://doi.org/10.1016/0029-5582(58)90280-3	journal	June 1958
Short-range correlations in nuclear wave functions Coester, F.; Kümmel, H. Nuclear Physics, Vol. 17 https://doi.org/10.1016/0029-5582(60)90140-1	journal	June 1960
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems Peng, Bo; Panyala, Ajay; Kowalski, Karol Computer Physics Communications, Vol. 265 https://doi.org/10.1016/j.cpc.2021.108000	journal	August 2021
The water dimer I: Experimental characterization Mukhopadhyay, Anamika; Cole, William T. S.; Saykally, Richard J. Chemical Physics Letters, Vol. 633 https://doi.org/10.1016/j.cplett.2015.04.016	journal	July 2015
The water dimer II: Theoretical investigations Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J. Chemical Physics Letters, Vol. 700 https://doi.org/10.1016/j.cplett.2018.03.057	journal	May 2018
A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian Gwaltney, Steven R.; Head-Gordon, Martin Chemical Physics Letters, Vol. 323, Issue 1-2 https://doi.org/10.1016/s0009-2614(00)00423-1	journal	June 2000
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/s0009-2614(89)87395-6	journal	May 1989
Many – Body Methods in Chemistry and Physics Shavitt, Isaiah; Bartlett, Rodney J. https://doi.org/10.1017/CBO9780511596834	book	January 2009
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
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
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method Tubman, Norm M.; Freeman, C. Daniel; Levine, Daniel S. Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.8b00536	journal	March 2020
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
Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory Cooper, Brandon C.; Koulias, Lauren N.; Nascimento, Daniel R. The Journal of Physical Chemistry A, Vol. 125, Issue 24 https://doi.org/10.1021/acs.jpca.1c01102	journal	June 2021
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
CCSDTQ Optimized Geometry of Water Dimer Lane, Joseph R. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300832f	journal	November 2012
Pathways and Dynamics of Dissociation of Ionized (H2O)2 Barnett, R. N.; Landman, Uzi The Journal of Physical Chemistry, Vol. 99, Issue 48 https://doi.org/10.1021/j100048a003	journal	November 1995
Electron Binding Energies of Hydrated H ₃ O ⁺ and OH ^- : Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations Winter, Bernd; Faubel, Manfred; Hertel, Ingolf V. Journal of the American Chemical Society, Vol. 128, Issue 12 https://doi.org/10.1021/ja0579154	journal	March 2006
Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation Winter, B.; Weber, R.; Widdra, W. The Journal of Physical Chemistry A, Vol. 108, Issue 14 https://doi.org/10.1021/jp030263q	journal	April 2004
Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories Hirata, So The Journal of Physical Chemistry A, Vol. 107, Issue 46 https://doi.org/10.1021/jp034596z	journal	November 2003
Vacuum Ultraviolet (VUV) Photoionization of Small Water Clusters Belau, Leonid; Wilson, Kevin R.; Leone, Stephen R. The Journal of Physical Chemistry A, Vol. 111, Issue 40 https://doi.org/10.1021/jp075263v	journal	October 2007
On the prediction of core level binding energies in molecules, surfaces and solids Viñes, Francesc; Sousa, Carmen; Illas, Francesc Physical Chemistry Chemical Physics, Vol. 20, Issue 13 https://doi.org/10.1039/c7cp08503f	journal	January 2018
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model Gwaltney, Steven R.; Sherrill, C. David; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 113, Issue 9 https://doi.org/10.1063/1.1286597	journal	September 2000
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis Hirata, So; Nooijen, Marcel; Grabowski, Ireneusz The Journal of Chemical Physics, Vol. 114, Issue 9 https://doi.org/10.1063/1.1346578	journal	March 2001
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
Coupled-cluster methods including noniterative corrections for quadruple excitations Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály The Journal of Chemical Physics, Vol. 123, Issue 5 https://doi.org/10.1063/1.1950567	journal	August 2005
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 129, Issue 14 https://doi.org/10.1063/1.2988052	journal	October 2008
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Purvis, George D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443164	journal	February 1982
Towards a full CCSDT model for electron correlation Urban, Miroslav; Noga, Jozef; Cole, Samuel J. The Journal of Chemical Physics, Vol. 83, Issue 8 https://doi.org/10.1063/1.449067	journal	October 1985
The full CCSDT model for molecular electronic structure Noga, Jozef; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452353	journal	June 1987
Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)] Noga, J.; Bartlett, R. J. The Journal of Chemical Physics, Vol. 89, Issue 5 https://doi.org/10.1063/1.455742	journal	September 1988
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
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
Coupled‐cluster method truncated at quadruples Oliphant, Nevin; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 95, Issue 9 https://doi.org/10.1063/1.461534	journal	November 1991
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
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
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
Ab initio quantum dynamics using coupled-cluster Kvaal, Simen The Journal of Chemical Physics, Vol. 136, Issue 19 https://doi.org/10.1063/1.4718427	journal	May 2012
Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T) _Λ : Preliminary application Bozkaya, Uğur; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4720382	journal	May 2012
An efficient way to include connected quadruple contributions into the coupled cluster method Kucharski, Stanisl/aw A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 108, Issue 22 https://doi.org/10.1063/1.476376	journal	June 1998
Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory Robinson, James B.; Knowles, Peter J. The Journal of Chemical Physics, Vol. 138, Issue 7 https://doi.org/10.1063/1.4791636	journal	February 2013
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches Kowalski, Karol; Piecuch, Piotr The Journal of Chemical Physics, Vol. 113, Issue 1 https://doi.org/10.1063/1.481769	journal	July 2000
Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C ₆₀ and C ₇₀ Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana The Journal of Chemical Physics, Vol. 141, Issue 7 https://doi.org/10.1063/1.4891934	journal	August 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
Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential Pathak, Himadri; Sasmal, Sudip; Nayak, Malaya K. The Journal of Chemical Physics, Vol. 145, Issue 7 https://doi.org/10.1063/1.4960954	journal	August 2016
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
Green’s function coupled cluster formulations utilizing extended inner excitations Peng, Bo; Kowalski, Karol The Journal of Chemical Physics, Vol. 149, Issue 21 https://doi.org/10.1063/1.5046529	journal	December 2018
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory Pedersen, Thomas Bondo; Kvaal, Simen The Journal of Chemical Physics, Vol. 150, Issue 14 https://doi.org/10.1063/1.5085390	journal	April 2019
Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments Peng, Bo; Kowalski, Karol; Panyala, Ajay The Journal of Chemical Physics, Vol. 152, Issue 1 https://doi.org/10.1063/1.5138658	journal	January 2020
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
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 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
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
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
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule Paldus, J.; Čížek, J.; Shavitt, I. Physical Review A, Vol. 5, Issue 1 https://doi.org/10.1103/physreva.5.50	journal	January 1972
Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems Pathak, Himadri; Sahoo, B. K.; Das, B. P. Physical Review A, Vol. 89, Issue 4 https://doi.org/10.1103/physreva.89.042510	journal	April 2014
Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules Pathak, Himadri; Sasmal, Sudip; Nayak, Malaya K. Physical Review A, Vol. 90, Issue 6 https://doi.org/10.1103/physreva.90.062501	journal	December 2014
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
Singularities in the X-Ray Spectra of Metals Langreth, David C. Physical Review B, Vol. 1, Issue 2 https://doi.org/10.1103/physrevb.1.471	journal	January 1970
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
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
Cumulant expansion of the retarded one-electron Green function Kas, J. J.; Rehr, J. J.; Reining, L. Physical Review B, Vol. 90, Issue 8 https://doi.org/10.1103/physrevb.90.085112	journal	August 2014
Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra Kas, J. J.; Vila, F. D.; Rehr, J. J. Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/physrevb.91.121112	journal	March 2015
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
Particle-hole cumulant approach for inelastic losses in x-ray spectra Kas, J. J.; Rehr, J. J.; Curtis, J. B. Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/physrevb.94.035156	journal	July 2016
Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr Physical Review Letters, Vol. 119, Issue 22 https://doi.org/10.1103/physrevlett.119.223003	journal	November 2017
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States Haugland, Tor S.; Ronca, Enrico; Kjønstad, Eirik F. Physical Review X, Vol. 10, Issue 4 https://doi.org/10.1103/physrevx.10.041043	journal	December 2020
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/revmodphys.79.291	journal	February 2007
Strengths of plasmon satellites in XPS: Real-time cumulant approach Rehr, John J.; Kas, Joshua J. Journal of Vacuum Science & Technology A, Vol. 39, Issue 6 https://doi.org/10.1116/6.0001173	journal	December 2021
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

Figures / Tables (9)

Similar Records

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Journal Article · Wed Feb 28 19:00:00 EST 2024 · Journal of Chemical Theory and Computation · OSTI ID:2475146

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

Journal Article · Thu Nov 21 19:00:00 EST 2024 · Journal of Chemical Physics · OSTI ID:2552937

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Atomic and molecular spectra
Chemical reactions
Computational models
Coupled-cluster methods
Electronic structure
Ions and properties
Nature of the chemical bond
Photoelectron spectroscopy
Potential energy surfaces
Quantum chemistry
Quasiparticle
Spectroscopy

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

Citation Formats

References (93)

Figures / Tables (9)

Similar Records

Related Subjects