First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

Prager, Stefan; Zech, Alexander; Aquilante, Francesco; Dreuw, Andreas; Wesołowski, Tomasz Adam

doi:10.1063/1.4948741

Cited by 34 publications

(52 citation statements)

References 44 publications

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“…(26) would produce an exact quantum mechanical model for the interacting subsystems, but in practice various approximations to these functionals are available that guarantee a sufficient accuracy. Some of such approximate functionals are included in the current OpenMolcas implementation of FDET [342][343][344][345] as detailed in the software documentation. Noticeably, the construction of the embedding potential through eq.…”

Section: Multiscale Simulations By Frozen-density Embedding Theorymentioning

confidence: 99%

OpenMolcas: From Source Code to Insight

Galván

Vacher

Alavi

et al. 2019

J. Chem. Theory Comput.

Self Cite

792

408

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In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational

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Section: Multiscale Simulations By Frozen-density Embedding Theorymentioning

confidence: 99%

OpenMolcas: From Source Code to Insight

Galván

Vacher

Alavi

et al. 2019

J. Chem. Theory Comput.

Self Cite

792

408

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show abstract

“…28 In previous work, we have presented the rst combination of FDET and ADC(2). 29 In this article, we briey review the theory of ADC and FDET in section…”

Section: Introductionmentioning

confidence: 99%

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

Prager

Zech

Wesołowski

et al. 2017

J. Chem. Theory Comput.

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Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(3)) are presented. Results of FDE-ADC(3) calculations are validated with respect to supersystem calculations on test systems with varying molecule-environment interaction strengths from dispersion up to multiple hydrogen bonds. The overall deviation compared to the supersystem calculations is as small as 0.029 eV for excitation energies, which is even smaller than the intrinsic error of ADC(3). The dependence of the accuracy on the choice of method and functional for the calculation of the environment and the nonelectrostatic part of the system-environment interaction is evaluated. In three representative examples, the FDE-ADC method is applied to investigate larger systems and to analyze excited state properties using visualization of embedded densities and orbitals.

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“…The same authors also extended the response formulation of Neugebauer to RICC2 allowing the treatment of excitations coupling different subsystems . Some years ago, an FDE version of the ADC(2) method was also proposed . The groups of Neugebauer and Filippi have recently analyzed practical aspects of WFT‐in‐DFT calculations for excited states using their state‐specific embedding method .…”

Section: Algorithmic Approximationsmentioning

confidence: 99%

Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Izsák

2019

WIREs Comput Mol Sci

100

110

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While methodological developments in the last decade made it possible to compute coupled cluster (CC) energies including excitations up to a perturbative triples correction for molecules containing several hundred atoms, a similar breakthrough has not yet been reported for excited state computations. Accurate CC methods for excited states are still expensive, although some promising candidates for an efficient and accurate excited state CC method have emerged recently. This review examines the various approximation schemes with particular emphasis on their performance for excitation energies and summarizes the best state-of-the-art results which may pave the way for a robust excited state method applicable to molecules of hundreds of atoms.Among these, special attention will be given to exploiting the techniques of similarity transformation, perturbative approximations as well as integral decomposition, local and embedding techniques within the equation of motion CC framework. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Structure and Mechanism > Molecular Structures K E Y W O R D S accuracy, coupled cluster, efficiency, excited states, single reference | INTRODUCTIONIn their lucid review written a few years ago, 1 Sneskov and Christiansen discussed the various coupled cluster (CC) methods available for excited states. Using the systematic machinery of response theory, they described a hierarchy of methods, established a link between response theory and equation of motion (EOM) methods, and finished by discussing a number of approaches that might be used to reduce the computational cost. The present review aims at providing an overview of efficient methods available primarily for large molecules, and hence the emphasis will be laid more upon recent methodological advances which reduce the cost and on the extent this affects the accuracy of these methods. For ground state calculations, choosing a reference method for benchmarks is quite easy, since the CC singles doubles and perturbative triples, or CCSD(T), ansatz 2 is not only widely regarded as the gold standard of quantum chemistry, but it has also recently become possible to compute CCSD(T) energies for molecules containing several hundred atoms. 3 For excited states, progress has been

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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

Cited by 34 publications

References 44 publications

OpenMolcas: From Source Code to Insight

OpenMolcas: From Source Code to Insight

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

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