Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

doi:10.1063/1.5121749

Title: Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

Authors:

^[1];

^[1]

Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA

Publication Date:: 2019-10-07

Sponsoring Org.:: USDOE

OSTI Identifier:: 1568951

Grant/Contract Number:: DEFOA-0001912

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 13; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Shushkov, Philip, and Miller, III, Thomas F. Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature.  United States: N. p., 2019. 
        Web.  doi:10.1063/1.5121749.

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                    Shushkov, Philip, & Miller, III, Thomas F. Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature.  United States.  doi:10.1063/1.5121749.

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                    Shushkov, Philip, and Miller, III, Thomas F. Mon .  
        "Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature".  United States.  doi:10.1063/1.5121749.

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@article{osti_1568951,

  title        = {Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature},

  author       = {Shushkov, Philip and Miller, III, Thomas F.},

  abstractNote = {},

  doi          = {10.1063/1.5121749},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 151,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: 10.1063/1.5121749

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Works referenced in this record:

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Title: Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

Citation Formats

Density matrix dynamics in twin-formulation: An efficient methodology based on tensor-train representation of reduced equations of motion journal, June 2019

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space journal, May 2008

Real-time green's functions in many body problems journal, March 1978

Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach journal, December 2016

Nonequilibrium configuration interaction method for transport in correlated quantum systems journal, February 2014

Perspective: Thermal and thermoelectric transport in molecular junctions journal, March 2017

An equivalence class of quantum field theories at finite temperature journal, October 1984

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics journal, May 2012

Observation of discrete time-crystalline order in a disordered dipolar many-body system journal, March 2017

Attosecond physics journal, February 2009

Dynamics in reactions on metal surfaces: A theoretical perspective journal, May 2019

Second-order post-Hartree–Fock perturbation theory for the electron current journal, April 2011

Non-Equilibrium Thermo Field Dynamics journal, January 1987

On the generators of quantum dynamical semigroups journal, June 1976

Finite Temperature Coupled Cluster Theories for Extended Systems journal, October 2018

Efficient Simulation of One-Dimensional Quantum Many-Body Systems journal, July 2004

Efficient Classical Simulation of Slightly Entangled Quantum Computations journal, October 2003

Surface-Plasmon-Driven Hot Electron Photochemistry journal, November 2017

The renormalization group: Critical phenomena and the Kondo problem journal, October 1975

Thermal averaging in quantum many-body systems: a non-perturbative thermal cluster cumulant approach journal, April 1992

Decomposition formulas of exponential operators and Lie exponentials with some applications to quantum mechanics and statistical physics journal, April 1985

Nonequilibrium Steady-State Transport in Quantum Impurity Models: A Thermofield and Quantum Quench Approach Using Matrix Product States journal, September 2018

Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics journal, August 2017

A General Formulation of Nonequilibrium Thermo Field Dynamics journal, August 1985

Perspective: Multireference coupled cluster theories of dynamical electron correlation journal, July 2018

The density-matrix renormalization group in the age of matrix product states journal, January 2011

The nitrogen-vacancy colour centre in diamond journal, July 2013

Coupled-cluster theory in quantum chemistry journal, February 2007

Multireference Nature of Chemistry: The Coupled-Cluster View journal, December 2011

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics journal, February 2018

Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics journal, February 2011

Ab initio quantum dynamics using coupled-cluster journal, May 2012

Optical Polarization of Nuclear Spins in Silicon Carbide journal, June 2015

Thermo Field Dynamics journal, June 1996

A Finite-Temperature Generalisation of the Coupled Cluster Method: a Non-Perturbative Access to Grand Partition Functions journal, November 2003

Superoperator coupled cluster method for nonequilibrium density matrix journal, December 2014

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111) journal, April 2016

A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory journal, April 1997

Super-fermion representation of quantum kinetic equations for the electron transport problem journal, January 2011

General Structure of Non-Equilibrium Thermo Field Dynamics journal, January 1987

Perspective: Theory of quantum transport in molecular junctions journal, January 2018

A Unified Formalism of Thermal Quantum Field Theory journal, June 1994

A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature journal, September 2018

Thermofield theory for finite-temperature quantum chemistry journal, April 2019

Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems journal, December 1983

First-principles calculations for point defects in solids journal, March 2014

Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory journal, July 2011

Real-Time Evolution Using the Density Matrix Renormalization Group journal, August 2004

Thermofield-based chain-mapping approach for open quantum systems journal, November 2015

Systematic nonperturbative approach for thermal averages in quantum many-body systems: The thermal-cluster-cumulant method journal, November 1993

Localized Magnetic States in Metals journal, October 1961

Nonequilibrium perturbation theory in Liouville–Fock space for inelastic electron transport journal, May 2012

Self-Consistent Model of Hydrogen Chemisorption journal, February 1969

Dissipative quantum field theory -thermo field dynamics- journal, February 1988

Time-Dependent Variational Principle for Predicting the Expectation Value of an Observable journal, November 1981

Density matrix dynamics in twin-formulation: An efficient methodology based on tensor-train representation of reduced equations of motion
journal, June 2019

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008

Real-time green's functions in many body problems
journal, March 1978

Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach
journal, December 2016

Nonequilibrium configuration interaction method for transport in correlated quantum systems
journal, February 2014

Perspective: Thermal and thermoelectric transport in molecular junctions
journal, March 2017

An equivalence class of quantum field theories at finite temperature
journal, October 1984

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
journal, May 2012

Observation of discrete time-crystalline order in a disordered dipolar many-body system
journal, March 2017

Attosecond physics
journal, February 2009

Dynamics in reactions on metal surfaces: A theoretical perspective
journal, May 2019

Second-order post-Hartree–Fock perturbation theory for the electron current
journal, April 2011

Non-Equilibrium Thermo Field Dynamics
journal, January 1987

On the generators of quantum dynamical semigroups
journal, June 1976

Finite Temperature Coupled Cluster Theories for Extended Systems
journal, October 2018

Efficient Simulation of One-Dimensional Quantum Many-Body Systems
journal, July 2004

Efficient Classical Simulation of Slightly Entangled Quantum Computations
journal, October 2003

Surface-Plasmon-Driven Hot Electron Photochemistry
journal, November 2017

The renormalization group: Critical phenomena and the Kondo problem
journal, October 1975

Thermal averaging in quantum many-body systems: a non-perturbative thermal cluster cumulant approach
journal, April 1992

Decomposition formulas of exponential operators and Lie exponentials with some applications to quantum mechanics and statistical physics
journal, April 1985

Nonequilibrium Steady-State Transport in Quantum Impurity Models: A Thermofield and Quantum Quench Approach Using Matrix Product States
journal, September 2018

Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
journal, August 2017

A General Formulation of Nonequilibrium Thermo Field Dynamics
journal, August 1985

Perspective: Multireference coupled cluster theories of dynamical electron correlation
journal, July 2018

The density-matrix renormalization group in the age of matrix product states
journal, January 2011

The nitrogen-vacancy colour centre in diamond
journal, July 2013

Coupled-cluster theory in quantum chemistry
journal, February 2007

Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics
journal, February 2018

Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics
journal, February 2011

Ab initio quantum dynamics using coupled-cluster
journal, May 2012

Optical Polarization of Nuclear Spins in Silicon Carbide
journal, June 2015

Thermo Field Dynamics
journal, June 1996

A Finite-Temperature Generalisation of the Coupled Cluster Method: a Non-Perturbative Access to Grand Partition Functions
journal, November 2003

Superoperator coupled cluster method for nonequilibrium density matrix
journal, December 2014

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)
journal, April 2016

A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory
journal, April 1997

Super-fermion representation of quantum kinetic equations for the electron transport problem
journal, January 2011

General Structure of Non-Equilibrium Thermo Field Dynamics
journal, January 1987

Perspective: Theory of quantum transport in molecular junctions
journal, January 2018

A Unified Formalism of Thermal Quantum Field Theory
journal, June 1994

A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature
journal, September 2018

Thermofield theory for finite-temperature quantum chemistry
journal, April 2019

Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems
journal, December 1983

First-principles calculations for point defects in solids
journal, March 2014

Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory
journal, July 2011

Real-Time Evolution Using the Density Matrix Renormalization Group
journal, August 2004

Thermofield-based chain-mapping approach for open quantum systems
journal, November 2015

Systematic nonperturbative approach for thermal averages in quantum many-body systems: The thermal-cluster-cumulant method
journal, November 1993

Localized Magnetic States in Metals
journal, October 1961

Nonequilibrium perturbation theory in Liouville–Fock space for inelastic electron transport
journal, May 2012

Self-Consistent Model of Hydrogen Chemisorption
journal, February 1969

Dissipative quantum field theory -thermo field dynamics-
journal, February 1988

Time-Dependent Variational Principle for Predicting the Expectation Value of an Observable
journal, November 1981