<scp>Time‐dependent coupled‐cluster</scp> theory

Ofstad, Benedicte Sverdrup; Aurbakken, Einar; Schøyen, Øyvind Sigmundson; Kristiansen, Håkon Emil; Kvaal, Simen; Pedersen, Thomas Bondo

doi:10.1002/wcms.1666

Cited by 23 publications

(14 citation statements)

References 164 publications

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“…TD-EOM-CC theory is a general time-domain reformulation of many-body quantum mechanics capable of simulating the dynamics of both time-dependent ,,, and time-independent , Hamiltonians. In this work, we consider the moment-based formulation of TD-EOM-CC to compute the spectral function where S ( t ) = ⟨M̃(0)| M ( −t )⟩ = ⟨M̃( t )| M (0)⟩ is the autocorrelation function.…”

Section: Theory and Methodsmentioning

confidence: 99%

“…The situation is significantly more complex for nonhermitian Hamiltonian discretizations such as those arising from coupled-cluster (CC) theory (see ref . for a recent review).…”

Section: Introductionmentioning

confidence: 99%

“…for a recent review). Due to its simplicity and low memory requirement, RK4 has generally been the integrator of choice for time-domain CC methods in the recent past . Symplectic, − multistep, and adaptive integrators for time-domain CC methods have been developed and have yielded significant efficiency improvements over their nonsymplectic counterparts.…”

Section: Introductionmentioning

confidence: 99%

“…Exponential Runge–Kutta integrators have been explored in the context of nonlinear time-dependent CC theory (TD-CC) but have yet to see wider adoption. Recently, Cooper et al suggested an approximate exponential integration scheme for time-dependent equation-of-motion CC theory (TD-EOM-CC) ,,,− based on the hermitian SIL method to efficiently generate linear absorption spectra for molecular systems. Despite being valid only for hermitian matrices, the proposed SIL approach was demonstrated to produce sufficiently accurate spectra with relatively low subspace dimensions.…”

Section: Introductionmentioning

confidence: 99%

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Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

Williams-Young,

Yuwono,

DePrince III

et al. 2023

J. Chem. Theory Comput.

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With a growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schrödinger equation is of keen interest in modern electronic structure theory. In this work, we present two approaches for the formation of the quantum propagator for time-dependent equation-of-motion coupled cluster theory based on the Chebyshev and Arnoldi expansions of the complex, nonhermitian matrix exponential, respectively. The proposed algorithms are compared with the short-iterative Lanczos method of Cooper et al. [ J. Phys. Chem. A 2021 125 , 5438–5447], the fourth-order Runge–Kutta method, and exact dynamics for a set of small but challenging test problems. For each of the cases studied, both of the proposed integration schemes demonstrate superior accuracy and efficiency relative to the reference simulations.

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Section: Theory and Methodsmentioning

confidence: 99%

“…The situation is significantly more complex for nonhermitian Hamiltonian discretizations such as those arising from coupled-cluster (CC) theory (see ref . for a recent review).…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

Williams-Young,

Yuwono,

DePrince III

et al. 2023

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

“…Algorithms to study periodic systems have also been deployed recently [43,44]. On the other hand, timedependent CC formalisms are being designed and implemented to understand quantum systems beyond equilibrium [45][46][47][48][49]. These have made progress for propagations that start from the ground state, and in combination with non-Hermitian (standard) CC, variational CC, or unitary CC.…”

Section: Introductionmentioning

confidence: 99%

Excited-state response theory within the context of the coupled-cluster formalism

Mosquera

2022

Phys. Rev. A

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The propagation of general electronic quantum states provides information of the interaction of molecular systems with external driving fields. These can also offer understandings regarding non-adiabatic quantum phenomena. Well established methods focus mainly on propagating a quantum system that is initially described exclusively by the ground state wavefunction. In this work, we expand a previously developed formalism within coupled cluster theory, called second response theory, so it propagates quantum systems that are initially described by a general linear combination of different states, which can include the ground state, and show how with a special set of time-dependent cluster operators such propagations are performed. Our theory shows strong consistency with numerically exact results for the determination of quantum mechanical observables, probabilities, and coherences. We discuss unperturbed non-stationary states within second response theory and their ability to predict matrix elements that agree with those found in linear and quadratic response theories. This work also discusses an approximate regularized methodology to treat systems with potential instabilities in their ground-state cluster amplitudes, and compare such approximations with respect to reference results from standard unitary theory.

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Polaritonic response theory for exact and approximate wave functions

Castagnola,

Riso,

Barlini

et al. 2023

WIREs Comput Mol Sci

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Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic response theory is presented, following a chemical perspective based on molecular response theory. We provide the reader with a general strategy for developing response theory for ab initio cavity quantum electrodynamics (QED) methods and critically emphasize details that still need clarification and require cooperation between the physical and chemistry communities. We show that several well‐established results can be applied to strong coupling light‐matter systems, leading to novel perspectives on the computation of matter and photonic properties. The application of the Pauli–Fierz Hamiltonian to polaritons is discussed, focusing on the effects of describing operators in different mathematical representations. We thoroughly examine the most common approximations employed in ab initio QED, such as the dipole approximation. We introduce the polaritonic response equations for the recently developed ab initio QED Hartree–Fock and QED coupled cluster methods. The discussion focuses on the similarities and differences from standard quantum chemistry methods, providing practical equations for computing the polaritonic properties.This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Quantum Chemistry

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Time‐dependent coupled‐cluster theory

Cited by 23 publications

References 164 publications

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

Excited-state response theory within the context of the coupled-cluster formalism

Polaritonic response theory for exact and approximate wave functions

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