Equation‐of‐Motion Coupled‐Cluster Models

Musiał, Monika

doi:10.1002/9781119417774.ch4

Cited by 8 publications

(3 citation statements)

References 96 publications

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“…In general, ADC schemes complement equation-of-motion (EOM) − and linear-response (LR) coupled cluster (CC) approaches. , The relation is particularly close for ADC(2) and the approximate second-order linear-response CC variant (CC2). , While EOM-CC and LR-CC methods are based on the corresponding CC electronic ground state, ADC( n ) methods are built upon the MP n ground state . Therefore, the ground-state description is usually more accurate at lower CC levels than in low-order ADC schemes.…”

Section: Introductionmentioning

confidence: 99%

Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation

2023

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Algebraic diagrammatic construction (ADC) schemes represent a family of ab initio methods for the calculation of excited electronic states and electron-detached and -attached states. All ADC methods have been demonstrated to possess great potential for molecular applications, e.g., for the calculation of absorption or photoelectron spectra or electron attachment processes. ADC originates from Green’s function or propagator theory; however, most recent ADC developments heavily rely on the intermediate state representation or effective Liouvillian formalisms, which comprise new ADC methods and computational schemes for high-order properties. The different approaches for the calculation of excitation energies, ionization potentials, and electron affinities are intimately related, and they provide a coherent description of these quantities at equivalent levels of theory and with comparable errors. Most quantum chemical program packages contain ADC methods; however, the most complete ADC suite of methods can be found in the recent release of Q-Chem.

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Section: Introductionmentioning

confidence: 99%

Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation

2023

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“…The single reference coupled cluster is generally extended to excited states using the equation of motion (EOM) approach [2][3][4][5][6][7] . The equation of motion coupled cluster (EOM-CC) method is generally used in singles and doubles approximation (EOM-CCSD), which scales as O(N 6 ) power of the basis set and has an O(N 4 ) scaling storage requirement in the standard canonical implementation 2 .…”

Section: Introductionmentioning

confidence: 99%

An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark

Haldar

Dutta

2021

The Journal of Chemical Physics

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We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can automatically choose an appropriate set of active orbitals.The new method retains the charge transfer separability of the original intermediate Hamiltonian Fock space coupled-cluster method and gives excellent performance for valence, Rydberg, and charge-transfer excited states. It offers significant computational advantages over the popular equation of motion coupled cluster method for excited states dominated by single excitations.

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“…These commutator equations are solved via a Davidson iterative diagonalization procedure . Additional theoretical and technical aspects of IP-EOM-CC can be found elsewhere. ,, …”

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confidence: 99%

Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method

Jangid,

Hermes,

Gagliardi

2024

J. Phys. Chem. Lett.

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We investigated the use of density matrix embedding theory to facilitate the computation of core ionization energies (IPs) of large molecules at the equation-of-motion coupled-cluster singles doubles with perturbative triples (EOM-CCSD*) level in combination with the core–valence separation (CVS) approximation. The unembedded IP-CVS-EOM-CCSD* method with a triple-ζ basis set produced ionization energies within 1 eV of experiment with a standard deviation of ∼0.2 eV for the core65 data set. The embedded variant contributed very little systematic error relative to the unembedded method, with a mean unsigned error of 0.07 eV and a standard deviation of ∼0.1 eV, in exchange for accelerating the calculations by many orders of magnitude. By employing embedded EOM-CC methods, we computed the core ionization energies of the uracil hexamer, doped fullerene, and chlorophyll molecule, utilizing up to ∼4000 basis functions within 1 eV from experimental values. Such calculations are not currently possible with the unembedded EOM-CC method.

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Equation‐of‐Motion Coupled‐Cluster Models

Cited by 8 publications

References 96 publications

Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation

Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation

An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark

Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method

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