[QE-users] About VDW potential

柯莫 rajupdl6 at g.ncu.edu.tw
Mon Feb 1 10:25:24 CET 2021


Hello Everyone, Good Afternoon,
I want to calculate  vdw potential seen by electrons in monolayer 1 tmdc
due to charge density on the 2nd layer and vice versa. For this
non-local-correlation contribution to the potential points on the grid on
the surface is needed.  I check in the Quantum espresso VDW-D3 directory
there and I see only the improvement in energy not potential due to vdw
interaction.  Could you help me to calculate the vdw  potential and related
subroutine.  Looking forward to your help. Thank you!

-- 
Raj Kumar Paudel (Raj)
Graduate Student

Research Center for Applied Sciences,
516B Room, 5F, Interdisciplinary Research Building for Science and
Technology, Academia Sinica,
128 Academia Road, Section 2, Nankang, Taipei 115, Taiwan, R.O.C.

Cell: +886-966-440-750
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