2 ms·
There is path-integral MD with imaginary time you can use to address quantum effects such as tunneling when you have protons in the system. But yeah, basically
by chazeon 4y ago
There is path-integral MD with imaginary time you can use to address quantum effects such as tunneling when you have protons in the system. But yeah, basically are still doing ionic dynamics and ignoring the electrons. The electronic effect needs to be "baked" into the ML potential when you are training the potential with DFT data.
- 11101010001100 4y agoAre there examples of this baking in when using an ML potential?