siesta-project/flos

Idea proposed #2

Opened this issue · 5 comments

rezabma commented

Hi,
Sometimes in the chemical reaction we have a complex path with one or more rotation. The initial linear interpolation is very bad idea for these paths. It is a good idea to grow a path. Instead of considering all images, we consider two images near to the fixed initial and final configurations, after minimizing their total force (which its criteria could be read from fdf file, for example 0.2 eV/A), the neb.lua add two other images near to them, and this approach continued until all requested image number is introduced in the path. This technique is for string method. see the paper:

Title:
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods

Link:
https://aip.scitation.org/doi/abs/10.1063/1.1691018

rezabma commented

String method is also a good method, sometimes better than NEB. See the paper:

Title:
String method for the study of rare events

Link:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.66.052301

and
https://pdfs.semanticscholar.org/d1c8/b7a6b283dbcd253d0017b96d2603eabf9c10.pdf

rezabma commented

other methods have been also proposed for replacing linear interpolation:

https://aip.scitation.org/doi/abs/10.1063/1.4878664

zerothi commented

I have forwarded your requests to @arsalan-akhtar which is interested in flos and NEB methods. :)

rezabma commented
zerothi commented

I am sorry to hear this affects you. :(

Good you found another solution. :)