Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 4, Issue 4, Pages 325-362Publisher
WILEY
DOI: 10.1002/wcms.1175
Keywords
-
Funding
- VIDI grant of the Netherlands Organisation for Scientific Research (NWO) [700.59.422]
- DFG-Center for Functional Nanostructures
- COST Action CODECS
Ask authors/readers for more resources
Subsystem density-functional theory (subsystem DFT) has developed into a powerful alternative to Kohn-Sham DFT for quantum chemical calculations of complex systems. It exploits the idea of representing the total electron density as a sum of subsystem densities. The optimum total density is found by minimizing the total energy with respect to each of the subsystem densities, which breaks down the electronic-structure problem into effective subsystem problems. This enables calculations on large molecular aggregates and even (bio-) polymers without system-specific parameterizations. We provide a concise review of the underlying theory, typical approximations, and embedding approaches related to subsystem DFT such as frozen-density embedding (FDE). Moreover, we discuss extensions and applications of subsystem DFT and FDE to molecular property calculations, excited states, and wave function in DFT embedding methods. Furthermore, we outline recent developments for reconstruction techniques of embedding potentials arising in subsystem DFT, and for using subsystem DFT to incorporate constraints into DFT calculations. (C) 2013 John Wiley & Sons, Ltd.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available