期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 8, 页码 4028-4040出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00201
关键词
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资金
- Swiss National Science Foundation [200021-152779]
- Heidelberg Graduate School Mathematical and Computational Methods for the Sciences [GSC 220]
- Swiss National Science Foundation (SNF) [200021_152779] Funding Source: Swiss National Science Foundation (SNF)
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 (Psi(emb)(A)), (b) the approximation for the explicit density functional for the embedding potential, and (c) the choice of the density representing the environment (rho(B)((r) over right arrow)). 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.
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