Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces
We introduce a new, general-purpose, range-separated hybrid van der Waals density functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al. J. Phys. Condens. Matter 32, 393001 (2020)JCOMEL0953-898410.1088/1361-648X/ab8250]. It combines a correlation from vdW-DF2 with a...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2022-10-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.12.041003 |