The Basics of Electronic Structure Theory for Periodic Systems
When density functional theory is used to describe the electronic structure of periodic systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly facilitates the calculations. In this paper of the series, the concepts needed to model infinite systems are introduced. The...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2019-03-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/article/10.3389/fchem.2019.00106/full |