Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localized orbitals in real space, rather than the delocalized eigenstates of conventional approaches. In local-orbital methods, relative to conventional DFT, desirable properties can be lost to some ext...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2011-05-02.
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| Subjects: | |
| Online Access: | Get fulltext |