Transferability of van der Waals parameters across schemes
Posted: Thu Mar 30, 2017 9:27 am
I am running molecular dynamics with the RPBE functional (GGA = RP) and have been trying to incorporate van der Waals corrections. The damping parameters for this functional are available for the D3 correction (IVDW = 11) but not for the Tkatchenko-Scheffler (IVDW = 2) scheme. However, using the D3 scheme makes my calculations about 5 times as expensive as without the dispersion correction - this is completely unaffordable.
I have previously run Tkatchenko-Scheffler corrected PBE simulations which had about the same CPU cost as the uncorrected ones. Since by using TS with RPBE I need to provide my own VDW_SR parameter, I was wondering what are issues associated with taking the PBE one for use with RPBE. Or can someone provide a reference of optimized parameters for RPBE + TS? Also, would using D3 with Becke-Johnson damping (IVDW = 12) improve the efficiency of the approach?
Any directions are much appreciated.
I have previously run Tkatchenko-Scheffler corrected PBE simulations which had about the same CPU cost as the uncorrected ones. Since by using TS with RPBE I need to provide my own VDW_SR parameter, I was wondering what are issues associated with taking the PBE one for use with RPBE. Or can someone provide a reference of optimized parameters for RPBE + TS? Also, would using D3 with Becke-Johnson damping (IVDW = 12) improve the efficiency of the approach?
Any directions are much appreciated.