Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations
While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and solids, commonly used exchange-correlation density functionals provide a very incomplete description of dispersion interactions. One way to include such interactions is to augm...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
2008-11.
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| Subjects: | |
| Online Access: | Get fulltext |