ZPE and QTE corrections to NEB

Vasp transition state theory tools

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Abdus
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ZPE and QTE corrections to NEB

Post by Abdus »

Hello everyone. I have calculated the diffusion energy barrier for Li ion on the surface of MoS2 with the NEB method via VASP. However, the referee raised the question to include the zero point energy corrections and quantum tunnelling effect for higher temperatures. Can anybody help me how to calculate the ZPE and the quantum tunnelling effects, please? Thanks in advance
graeme
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Re: ZPE and QTE corrections to NEB

Post by graeme »

My view is that the consideration of zero point energy and tunneling corrections is largely irrelevant for the temperatures at which catalytic reactions typically take place. That said, I also appreciate the need to respond to reviewers who may not appreciate the temperature dependence of quantum partition functions and how they extrapolate to the classical limit.

One reference which describes both the zero point energy and tunneling correction can be found in Sec. G of http://theory.cm.utexas.edu/henkelman/p ... 044706.pdf . This is certainly not the best reference; it is just one that I know.

We also have some scripts which might help. The dymeffbar.pl script, for example, will include both zero point energies and tunneling contributions for temperatures below the crossover temperature.
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