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Subsystem density-functional theory (update)
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DOI：10.1002/wcms.1700.png)
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Abstract
En 中文
The past years since the publication of our review on subsystem density-functional theory (sDFT) (WIREs Comput Mol Sci. 2014, 4:325-362) have witnessed a rapid development and diversification of quantum mechanical fragmentation and embedding approaches related to sDFT and frozen-density embedding (FDE). In this follow-up article, we provide an update addressing formal and algorithmic work on sDFT/FDE, novel approximations developed for treating the non-additive kinetic energy in these DFT/DFT hybrid methods, new areas of application and extensions to properties previously not accessible, projection-based techniques as an alternative to solely density-based embedding, progress in wavefunction-in-DFT embedding, new fragmentation strategies in the context of DFT which are technically or conceptually similar to sDFT, and the blurring boundary between advanced DFT/MM and approximate DFT/DFT embedding methods. This article is categorized under: Electronic Structure Theory > Density Functional Theory
Keywords:
density-based embedding
fragmentation methods
frozen-density embedding
projection-based embedding
QM/QM hybrid methods
Journal
W
IF:
27
Papers:
668
Citations:
1.2W