Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
The development of new functionals and methods to accurately describe van der Waals forces in density functional theory (DFT) has become popular in recent years, with the vast majority of studies assessing the accuracy of the energetics of collections of molecules, and to a lesser extent molecular c...
| Main Authors: | , |
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| Format: | Journal Article |
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American Chemical Society
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/32024 |
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