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cond-mat.mtrl-sci2021
Hard and soft materials: Putting consistent van der Waals density functionals to work
Carl M. Frostenson, Erik Jedvik Granhed, Vivekanand Shukla +3
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all w…
cond-mat.mtrl-sci2021★ 16 cited
vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
Vivekanand Shukla, Yang Jiao, Carl Frostenson +1
Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids…