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Sorry for the delay. The most recent capabilities I am aware of using VASP version 6 (not open source unfortunately) includes calculation of single point energies, geometry optimizations (some caveats here exist in terms of how strongly variational principle is captured), and I think also phonon calculations. Interestingly, VASP6 has an O(N^3) scaling. This ...


4

What are the available methods for the calculation of reference interaction energies of layered materials? I assume that the meaning of the "reference interaction energy" is the interlayer binding energy between layers. Then you can use SCAN+rVV10 method. Reference paper: Phys. Rev. X 6, 041005 Description: The resultant SCAN+rVV10 is the only ...


1

Advantage for QMC: While this question is quite open ended due to there being at least 15 different types of QMC, one thing that all 15 of those methods have in common is that as far as I know they can all be restarted when the calculation has to stop for whatever reason. Since you pointed out that ACFDT-RPA calculations cannot be restarted, the ability to ...


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