Scientific article
English

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

Published inJournal of Chemical Theory and Computation, vol. 14, no. 8, p. 4028-4040
Publication date2018
Abstract

We present a thorough investigation of the errors in results obtained with the combination of frozen-density embedding theory and the algebraic diagrammatic construction scheme for the polarization propagator of second order (FDE-ADC(2)). The study was carried out on a set of 52 intermolecular complexes with varying interaction strength, each consisting of a chromophore of fundamental interest and a few small molecules in its environment. The errors emerging in frozen-density embedding theory-based methods originate from (a) the solver of the quantum many-body problem used to obtain the embedded wave function (ΨAemb), (b) the approximation for the explicit density functional for the embedding potential, and (c) the choice of the density representing the environment (ρB(r⃗)). The present work provides a comprehensive analysis of the errors in the excitation energies based on the last two factors. Furthermore, a density-overlap-based parameter is proposed to be used as an a priori criterion of applicability

Citation (ISO format)
ZECH, Alexander et al. Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold. In: Journal of Chemical Theory and Computation, 2018, vol. 14, n° 8, p. 4028–4040. doi: 10.1021/acs.jctc.8b00201
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Additional URL for this publicationhttps://pubs.acs.org/doi/10.1021/acs.jctc.8b00201
Journal ISSN1549-9618
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