Reduced eigensystem representation of the linear density‐density response function

Dreßler, Christian; Sebastiani, Daniel

doi:10.1002/qua.26085

Cited by 2 publications

(2 citation statements)

References 54 publications

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“…All in all this work provides a transferable and efficient fragmentation method for GW and BSE based on sDFT, which does not rely on additional parametrization, and is capable of describing quasi-particle energies and excitation energies accurately for a specific region of interest within a complex chemical environment. Possible further improvements and efficiency enhancements of the presented methodology can be gained by approximating the full environmental polarizability by means of an efficient representation through a moment expansion as recently demonstrated by Sebastiani and co-workers. − …”

Section: Discussionmentioning

confidence: 93%

Subsystem-Based GW/Bethe–Salpeter Equation

Tölle

Deilmann

Rohlfing

et al. 2021

J. Chem. Theory Comput.

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Subsystem Density-Functional Theory and its extension to excited states, namely, subsystem Time-Dependent Density-Functional Theory, have been proven to be efficient and accurate fragmentation approaches for ground and excited states. In the present study we extend this approach to the subsystem-based description of total systems by means of GW and the Bethe–Salpeter equation (BSE). For this, we derive the working equations starting from a subsystem-based partitioning of the screened-Coulomb interaction for an arbitrary number of subsystems. Making use of certain approximations, we develop a parameter-free approach in which environmental screening contributions are effectively included for each subsystem. We demonstrate the applicability of these approximations by comparing quasi-particle energies and excitation energies from subsystem-based GW/BSE calculations to the supermolecular reference. Furthermore, we demonstrate the computational efficiency and the usefulness of this method for the description of photoinduced processes in complex chemical environments.

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Section: Discussionmentioning

confidence: 93%

Subsystem-Based GW/Bethe–Salpeter Equation

Tölle

Deilmann

Rohlfing

et al. 2021

J. Chem. Theory Comput.

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“…The theoretical background of the moment expansion is described in a series of development papers. [ 45,46,51,52 ] To provide an initial orientation for a new reader, we have included a glossary at the end of the article. The glossary summarizes which basis functions we used, what is meant by moment expansion, what is the connection to the term “moment“ and which type of functions is referred to by

χ_{i} false(boldr false), P_{i} false(boldr false)

and

ξ_{i} false(boldr false)

.…”

Section: Efficient Representation Of the Lddrfmentioning

confidence: 99%

Polarization Energies from Efficient Representation of the Linear Density–Density Response Function

Dreßler

Sebastiani

2021

Advcd Theory and Sims

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The authors present a proof‐of‐concept study for the calculation of atomic forces on a solvated molecule by means of the linear density–density response function in its moment expanded representation. The density–density response function represents an efficient way to compute molecular forces for arbitrary external potentials via an ab initio scheme, without the need to perform an explicit self‐consistent quantum chemical calculation for each configuration of the chemical environment. Here, the authors show that it is indeed possible to determine the atomic forces of interacting bulk‐like molecular complexes due to polarization effects of the surrounding molecules with good accuracy. This study represents a significant step the practical applicability of the approach, which is still in a development phase. The potential application of the computational scheme in terms of molecular dynamics simulations is illustrated by considering a variety of cluster conformations, as they would be found within a molecular dynamics trajectory.

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Reduced eigensystem representation of the linear density‐density response function

Cited by 2 publications

References 54 publications

Subsystem-Based GW/Bethe–Salpeter Equation

Subsystem-Based GW/Bethe–Salpeter Equation

Polarization Energies from Efficient Representation of the Linear Density–Density Response Function

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