Conservation laws in coupled cluster dynamics at finite temperature

Peng, Ruojing; White, Alec F.; Zhai, Huanchen; Kin-Lic Chan, Garnet

doi:10.1063/5.0059257

Title: Conservation laws in coupled cluster dynamics at finite temperature

Journal Article · 26 July 2021 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0059257 · OSTI ID:1852512

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California Institute of Technology (CalTech), Pasadena, CA (United States); California Institute of Technology (CalTech), Pasadena, CA (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States)

We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of nonequilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H2, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0018140

OSTI ID:: 1852512

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 155; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (77)

P y SCF: the Python-based simulations of chemistry framework : The PySCF program Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340	journal	September 2017
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
On the equivalence of time-dependent variational principles Broeckhove, J.; Lathouwers, L.; Kesteloot, E. Chemical Physics Letters, Vol. 149, Issue 5-6 https://doi.org/10.1016/0009-2614(88)80380-4	journal	September 1988
Thermal averaging in quantum many-body systems: a non-perturbative thermal cluster cumulant approach Sanyal, Goutam; Mandal, Seikh Hannan; Mukherjee, Debashis Chemical Physics Letters, Vol. 192, Issue 1 https://doi.org/10.1016/0009-2614(92)85427-c	journal	April 1992
A stationary treatment of time-dependent Hamiltonian by the many-mode floquet formalism and its application to the study of effects of laser pulses in multiphoton processes Huang, Youhong; Chu, Shih-I Chemical Physics Letters, Vol. 225, Issue 1-3 https://doi.org/10.1016/0009-2614(94)00607-5	journal	July 1994
Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field Kato, Tsuyoshi; Kono, Hirohiko Chemical Physics Letters, Vol. 392, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.05.106	journal	July 2004
A non-perturbative cumulant expansion method for the grand partition function of quantum systems Mandal, Sheikh Hannan; Ghosh, Rathindranath; Mukherjee, Debashis Chemical Physics Letters, Vol. 335, Issue 3-4 https://doi.org/10.1016/s0009-2614(01)00026-4	journal	February 2001
A non-perturbative path-integral based thermal cluster expansion approach for grand partition function of quantum systems Mandal, Sheikh Hannan; Ghosh, Rathindranath; Sanyal, Goutam Chemical Physics Letters, Vol. 352, Issue 1-2 https://doi.org/10.1016/s0009-2614(01)01424-5	journal	January 2002
Gauge invariance of the coupled cluster oscillator strength Pedersen, Thomas Bondo; Koch, Henrik Chemical Physics Letters, Vol. 293, Issue 3-4 https://doi.org/10.1016/s0009-2614(98)00722-2	journal	August 1998
Note on Exchange Phenomena in the Thomas Atom Dirac, P. A. M. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3 https://doi.org/10.1017/s0305004100016108	journal	July 1930
Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States Pedersen, Thomas Bondo; Kristiansen, Håkon Emil; Bodenstein, Tilmann Journal of Chemical Theory and Computation, Vol. 17, Issue 1 https://doi.org/10.1021/acs.jctc.0c00977	journal	December 2020
Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians Ronca, Enrico; Li, Zhendong; Jimenez-Hoyos, Carlos A. Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00682	journal	October 2017
Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature Ren, Jiajun; Shuai, Zhigang; Kin-Lic Chan, Garnet Journal of Chemical Theory and Computation, Vol. 14, Issue 10 https://doi.org/10.1021/acs.jctc.8b00628	journal	August 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
Thermofield Theory for Finite-Temperature Coupled Cluster Harsha, Gaurav; Henderson, Thomas M.; Scuseria, Gustavo E. Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00744	journal	September 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
Finite-Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors Li, Weitang; Ren, Jiajun; Shuai, Zhigang The Journal of Physical Chemistry Letters, Vol. 11, Issue 13 https://doi.org/10.1021/acs.jpclett.0c01072	journal	June 2020
Electron–phonon coupling in hybrid lead halide perovskites Wright, Adam D.; Verdi, Carla; Milot, Rebecca L. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11755	journal	May 2016
Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals Pedersen, Thomas Bondo; Fernández, Berta; Koch, Henrik The Journal of Chemical Physics, Vol. 114, Issue 16 https://doi.org/10.1063/1.1358866	journal	April 2001
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals Hehre, W. J.; Stewart, R. F.; Pople, J. A. The Journal of Chemical Physics, Vol. 51, Issue 6 https://doi.org/10.1063/1.1672392	journal	September 1969
The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations Nest, M.; Klamroth, T.; Saalfrank, P. The Journal of Chemical Physics, Vol. 122, Issue 12 https://doi.org/10.1063/1.1862243	journal	March 2005
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter The Journal of Chemical Physics, Vol. 123, Issue 7 https://doi.org/10.1063/1.1999636	journal	August 2005
Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches Schlegel, H. Bernhard; Smith, Stanley M.; Li, Xiaosong The Journal of Chemical Physics, Vol. 126, Issue 24 https://doi.org/10.1063/1.2743982	journal	June 2007
Molecular response properties from explicitly time-dependent configuration interaction methods Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter The Journal of Chemical Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.2749503	journal	July 2007
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions Kato, Tsuyoshi; Kono, Hirohiko The Journal of Chemical Physics, Vol. 128, Issue 18 https://doi.org/10.1063/1.2912066	journal	May 2008
Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics Huber, Christian; Klamroth, Tillmann The Journal of Chemical Physics, Vol. 134, Issue 5 https://doi.org/10.1063/1.3530807	journal	February 2011
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
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
Coupled cluster response functions revisited Pedersen, Thomas Bondo; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 19 https://doi.org/10.1063/1.473814	journal	May 1997
Coupled cluster response calculation of natural chiroptical spectra Pedersen, Thomas Bondo; Koch, Henrik; Ruud, Kenneth The Journal of Chemical Physics, Vol. 110, Issue 6 https://doi.org/10.1063/1.477931	journal	February 1999
Gauge invariant coupled cluster response theory Pedersen, Thomas Bondo; Koch, Henrik; Hättig, Christof The Journal of Chemical Physics, Vol. 110, Issue 17 https://doi.org/10.1063/1.478742	journal	May 1999
Gaussian and plane-wave mixed density fitting for periodic systems Sun, Qiming; Berkelbach, Timothy C.; McClain, James D. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998644	journal	October 2017
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics Kretchmer, Joshua S.; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 148, Issue 5 https://doi.org/10.1063/1.5012766	journal	February 2018
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
Thermofield theory for finite-temperature quantum chemistry Harsha, Gaurav; Henderson, Thomas M.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 150, Issue 15 https://doi.org/10.1063/1.5089560	journal	April 2019
Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature Shushkov, Philip; Miller, Thomas F. The Journal of Chemical Physics, Vol. 151, Issue 13 https://doi.org/10.1063/1.5121749	journal	October 2019
Recent developments in the P y SCF program package Sun, Qiming; Zhang, Xing; Banerjee, Samragni The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0006074	journal	July 2020
Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems White, Alec F.; Kin-Lic Chan, Garnet The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0009845	journal	June 2020
Low communication high performance ab initio density matrix renormalization group algorithms Zhai, Huanchen; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 154, Issue 22 https://doi.org/10.1063/5.0050902	journal	June 2021
A variational solution of the time-dependent Schrodinger equation McLachlan, A. D. Molecular Physics, Vol. 8, Issue 1 https://doi.org/10.1080/00268976400100041	journal	January 1964
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
Laser-driven electron transfer through metal-insulator-metal contacts: Time-dependent configuration interaction singles calculations for a jellium model Klamroth, Tillmann Physical Review B, Vol. 68, Issue 24 https://doi.org/10.1103/PhysRevB.68.245421	journal	December 2003
Time-step targeting methods for real-time dynamics using the density matrix renormalization group Feiguin, Adrian E.; White, Steven R. Physical Review B, Vol. 72, Issue 2 https://doi.org/10.1103/PhysRevB.72.020404	journal	July 2005
Adaptive time-dependent density-matrix renormalization-group technique for calculating the conductance of strongly correlated nanostructures Al-Hassanieh, K. A.; Feiguin, A. E.; Riera, J. A. Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195304	journal	May 2006
Nonequilibrium self-energy functional theory Hofmann, Felix; Eckstein, Martin; Arrigoni, Enrico Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165124	journal	October 2013
Ground-State Energy of a Many-Fermion System. II Luttinger, J. M.; Ward, J. C. Physical Review, Vol. 118, Issue 5 https://doi.org/10.1103/physrev.118.1417	journal	June 1960
Conservation Laws and Correlation Functions Baym, Gordon; Kadanoff, Leo P. Physical Review, Vol. 124, Issue 2 https://doi.org/10.1103/physrev.124.287	journal	October 1961
Self-Consistent Approximations in Many-Body Systems Baym, Gordon Physical Review, Vol. 127, Issue 4 https://doi.org/10.1103/physrev.127.1391	journal	August 1962
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
Time-dependent Hartree-Fock theory of multiphoton ionization: Helium Kulander, Kenneth C. Physical Review A, Vol. 36, Issue 6 https://doi.org/10.1103/physreva.36.2726	journal	September 1987
Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-order harmonic generation Sato, Takeshi; Ishikawa, Kenichi L.; Březinová, Iva Physical Review A, Vol. 94, Issue 2 https://doi.org/10.1103/physreva.94.023405	journal	August 2016
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
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/physrevb.54.1703	journal	July 1996
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Hartwigsen, C.; Goedecker, S.; Hutter, J. Physical Review B, Vol. 58, Issue 7 https://doi.org/10.1103/physrevb.58.3641	journal	August 1998
Finite-temperature density matrix renormalization using an enlarged Hilbert space Feiguin, Adrian E.; White, Steven R. Physical Review B, Vol. 72, Issue 22 https://doi.org/10.1103/physrevb.72.220401	journal	December 2005
Diagrammatic Monte Carlo simulation of nonequilibrium systems Werner, Philipp; Oka, Takashi; Millis, Andrew J. Physical Review B, Vol. 79, Issue 3 https://doi.org/10.1103/physrevb.79.035320	journal	January 2009
Real-time diagrammatic Monte Carlo for nonequilibrium quantum transport Schiró, Marco; Fabrizio, Michele Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/physrevb.79.153302	journal	April 2009
Finite-temperature dynamics with the density-matrix renormalization group method Kokalj, J.; Prelovšek, P. Physical Review B, Vol. 80, Issue 20 https://doi.org/10.1103/physrevb.80.205117	journal	November 2009
Weak-coupling quantum Monte Carlo calculations on the Keldysh contour: Theory and application to the current-voltage characteristics of the Anderson model Werner, Philipp; Oka, Takashi; Eckstein, Martin Physical Review B, Vol. 81, Issue 3 https://doi.org/10.1103/physrevb.81.035108	journal	January 2010
Numerically exact path-integral simulation of nonequilibrium quantum transport and dissipation Segal, Dvira; Millis, Andrew J.; Reichman, David R. Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/physrevb.82.205323	journal	November 2010
Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation Attaccalite, C.; Grüning, M.; Marini, A. Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/physrevb.84.245110	journal	December 2011
Solving nonequilibrium dynamical mean-field theory using matrix product states Wolf, F. Alexander; McCulloch, Ian P.; Schollwöck, Ulrich Physical Review B, Vol. 90, Issue 23 https://doi.org/10.1103/physrevb.90.235131	journal	December 2014
Currents and Green's functions of impurities out of equilibrium: Results from inchworm quantum Monte Carlo Antipov, Andrey E.; Dong, Qiaoyuan; Kleinhenz, Joseph Physical Review B, Vol. 95, Issue 8 https://doi.org/10.1103/physrevb.95.085144	journal	February 2017
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
Systematic nonperturbative approach for thermal averages in quantum many-body systems: The thermal-cluster-cumulant method Sanyal, G.; Mandal, S. H.; Guha, S. Physical Review E, Vol. 48, Issue 5 https://doi.org/10.1103/physreve.48.3373	journal	November 1993
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/physrevlett.52.997	journal	March 1984
Time-Dependent Density-Matrix Renormalization Group: A Systematic Method for the Study of Quantum Many-Body Out-of-Equilibrium Systems Cazalilla, M. A.; Marston, J. B. Physical Review Letters, Vol. 88, Issue 25 https://doi.org/10.1103/physrevlett.88.256403	journal	June 2002
Matrix Product Density Operators: Simulation of Finite-Temperature and Dissipative Systems Verstraete, F.; García-Ripoll, J. J.; Cirac, J. I. Physical Review Letters, Vol. 93, Issue 20 https://doi.org/10.1103/physrevlett.93.207204	journal	November 2004
Temperature Dependence of the Optical Transition Energies of Carbon Nanotubes: The Role of Electron-Phonon Coupling and Thermal Expansion Cronin, S. B.; Yin, Y.; Walsh, A. Physical Review Letters, Vol. 96, Issue 12 https://doi.org/10.1103/physrevlett.96.127403	journal	March 2006
Electron-Phonon Coupling and Energy Flow in a Simple Metal beyond the Two-Temperature Approximation Waldecker, Lutz; Bertoni, Roman; Ernstorfer, Ralph Physical Review X, Vol. 6, Issue 2 https://doi.org/10.1103/physrevx.6.021003	journal	April 2016
Doping a Mott insulator: Physics of high-temperature superconductivity Lee, Patrick A.; Nagaosa, Naoto; Wen, Xiao-Gang Reviews of Modern Physics, Vol. 78, Issue 1 https://doi.org/10.1103/revmodphys.78.17	journal	January 2006
Introduction to Nonequilibrium Statistical Mechanics with Quantum Field Theory Kita, T. Progress of Theoretical Physics, Vol. 123, Issue 4 https://doi.org/10.1143/PTP.123.581	journal	April 2010
Quantum Statistical Mechanics Kadanoff, Leo P.; Baym, Gordon https://doi.org/10.1201/9780429493218	book	March 2018
Extreme states of matter on Earth and in space Fortov, Vladimir E. Physics-Uspekhi, Vol. 52, Issue 6 https://doi.org/10.3367/ufne.0179.200906h.0653	journal	June 2009
Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method Sato, Takeshi; Teramura, Takuma; Ishikawa, Kenichi Applied Sciences, Vol. 8, Issue 3 https://doi.org/10.3390/app8030433	journal	March 2018

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Title: Conservation laws in coupled cluster dynamics at finite temperature

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