Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator

Żuchowski, Piotr S.; Moszyński, Robert

doi:10.1021/acs.jctc.2c00902

Cited by 3 publications

(2 citation statements)

References 57 publications

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“…When ground-state interactions are concerned, accurate values of the dispersion energy can be obtained from single reference symmetry-adapted perturbation theory (SAPT) [21,22] based either on coupled-cluster [23][24][25] or DFT description of the monomers [26][27][28][29]. These methods are not applicable to excited states.…”

Section: Introductionmentioning

confidence: 99%

“…When ground-state interactions are concerned, accurate values of the dispersion energy can be obtained from single reference symmetry-adapted perturbation theory (SAPT) , based on either coupled-cluster − or DFT description of the monomers. − These methods are not applicable to excited states. Recently, we have developed a wave function-based approach to the dispersion energy in ground and excited states, , which employs the extended random phase approximation (ERPA) for density response .…”

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confidence: 99%

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Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

Hapka

Krzemińska

Modrzejewski

et al. 2023

J. Phys. Chem. Lett.

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Accurate and efficient prediction of dispersion interactions in excited-state complexes poses a challenge due to the complex nature of electron correlation effects that need to be simultaneously considered. We propose an algorithm for computing the dispersion energy in nondegenerate ground- or excited-state complexes with arbitrary spin. The algorithm scales with the fifth power of the system size due to employing Cholesky decomposition of Coulomb integrals and a recently developed recursive formula for density response functions of the monomers. As a numerical illustration, we apply the new algorithm in the framework of multiconfigurational symmetry adapted perturbation theory, SAPT(MC), to study interactions in dimers with localized excitons. The SAPT(MC) analysis reveals that the dispersion energy may be the main force stabilizing excited-state dimers.

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“…When ground-state interactions are concerned, accurate values of the dispersion energy can be obtained from single reference symmetry-adapted perturbation theory (SAPT) [21,22] based either on coupled-cluster [23][24][25] or DFT description of the monomers [26][27][28][29]. These methods are not applicable to excited states.…”

Section: Introductionmentioning

confidence: 99%

“…When ground-state interactions are concerned, accurate values of the dispersion energy can be obtained from single reference symmetry-adapted perturbation theory (SAPT) , based on either coupled-cluster − or DFT description of the monomers. − These methods are not applicable to excited states. Recently, we have developed a wave function-based approach to the dispersion energy in ground and excited states, , which employs the extended random phase approximation (ERPA) for density response .…”

mentioning

confidence: 99%

Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

Hapka

Krzemińska

Modrzejewski

et al. 2023

J. Phys. Chem. Lett.

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Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules

Masoumifeshani,

Korona

2024

J Comput Chem

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Intermolecular interactions with polycyclic aromatic hydrocarbons (PAHs) represent an important area of physisorption studies. These investigations are often hampered by a size of interacting PAHs, which makes the calculation prohibitively expensive. Therefore, methods designed to deal with large molecules could be helpful to reduce the computational costs of such studies. Recently we have introduced a new systematic approach for the molecular fragmentation of PAHs, denoted as AROFRAG, which decomposes a large PAH molecule into a set of predefined small PAHs with a benzene ring being the smallest unbreakable unit, and which in conjunction with the Molecules‐in‐Molecules (MIM) approach provides an accurate description of total molecular energies. In this contribution we propose an extension of the AROFRAG, which provides a description of intermolecular interactions for complexes composed of PAH molecules. The examination of interaction energy partitioning for various test cases shows that the AROFRAG3 model connected with the MIM approach accurately reproduces all important components of the interaction energy. An additional important finding in our study is that the computationally expensive long‐range electron‐correlation part of the interaction energy, that is, the dispersion component, is well described at lower AROFRAG levels even without MIM, which makes the latter models interesting alternatives to existing methods for an accurate description of the electron‐correlated part of the interaction energy.

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Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling

Lemeshko

et al. 2023

Phys. Rev. B

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Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator

Cited by 3 publications

References 57 publications

Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules

Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling

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