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

Sanyal, Goutam; Mandal, Seikh Hannan; Guha, S.; Mukherjee, Debashis

doi:10.1103/physreve.48.3373

Cited by 35 publications

(42 citation statements)

References 35 publications

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“…Given its features, especially size-extensivity and success with weakly correlated systems, the coupled cluster ansatz is an ideal candidate to study finite-temperature properties. A thermal analogue of the CC method [34][35][36][37] was proposed by Mukherjee et. al.…”

Section: Introductionmentioning

confidence: 99%

Thermofield Theory for Finite-Temperature Coupled Cluster

Harsha

Henderson

Scuseria

2019

J. Chem. Theory Comput.

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We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction representation of the thermal density matrix, and extend our recently developed framework [J. Chem. Phys. 150, 154109 (2019)] to parameterize the so-called thermal state using an exponential ansatz with cluster operators that create thermal quasiparticle excitations on a mean-field reference. As benchmark examples, we apply this method to both model (one-dimensional Hubbard and Pairing) as well as ab-initio (atomic Beryllium and molecular Hydrogen) systems, while comparing with exact results.

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Section: Introductionmentioning

confidence: 99%

Thermofield Theory for Finite-Temperature Coupled Cluster

Harsha

Henderson

Scuseria

2019

J. Chem. Theory Comput.

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“…The first polynomial-scaling finite temperature generalization of coupled cluster theory was the thermal cluster cumulant theory of Mukherjee and coworkers. 53,[64][65][66][67] Recently, there has been renewed interest in finite-temperature coupled cluster methods. Hermes and Hirata suggested a coupled cluster doubles method based on their "renormalized" perturbation theory, 47 White and Chan presented a finite-temperature extension of CCSD (FT-CCSD), 54 Hummel published a finite temperature linearized, direct coupled cluster doubles method for periodic solids, and Harsha et al derived a finite temperature coupled cluster theory based on the thermofield formalism.…”

Section: Metallic Systemsmentioning

confidence: 99%

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

White

Chan

2020

The Journal of Chemical Physics

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We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas at warm, dense conditions, and some simple materials. The performance on model systems at high temperatures is encouraging: for the 1-dimensional Hubbard model FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange-correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials.

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“…The finite temperature coupled cluster method that we have presented here can also be viewed as a particular realization of the thermal cluster cumulant (TCC) theory developed by Mukherjee and others [44][45][46][47][48] . If we denote the thermal normal ordering of a string of operators by N [.…”

Section: Relationship To Thermal Cluster Cumulant Theorymentioning

confidence: 99%

“…However, their formalism requires knowledge of the spectrum of the interacting Hamiltonian and is therefore ill-suited to computations on realistic systems. Mukherjee and coworkers have developed a more practical method which they have termed the thermal cluster cumulant (TCC) method [44][45][46][47][48] . This method is based on a thermally normal ordered exponential ansatz for the interaction picture imaginary-time propagator.…”

Section: Introductionmentioning

confidence: 99%

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

White

Chan

2018

J. Chem. Theory Comput.

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We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal cluster cumulant theory of Mukherjee and co-workers. Our derivation highlights the connection to perturbation theory and zero-temperature coupled cluster theory. We show explicitly how the finite-temperature coupled cluster singles and doubles amplitude equations can be derived in analogy with the zero-temperature theory and how response properties can be efficiently computed using a variational Lagrangian. We discuss the implementation for realistic systems and showcase the potential utility of the method with calculations of the exchange correlation energy of the uniform electron gas at warm dense matter conditions. arXiv:1807.09961v2 [physics.chem-ph]

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

Cited by 35 publications

References 35 publications

Thermofield Theory for Finite-Temperature Coupled Cluster

Thermofield Theory for Finite-Temperature Coupled Cluster

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

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

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