Inquiry Regarding Force_Matching

[JayLIN]

Dear all,

I am currently in the process of learning how to effectively utilize Force Matching in CP2K. Despite my efforts, I have been unable to locate a comprehensive resource, such as a paper or book, that elucidates this procedure or model about how to construct the force field. I would greatly appreciate it if someone could provide guidance or suggest relevant materials.

Thank you for your assistance.

Regards,

JL 

[JayLIN]

I found that Professor Roethlisberger and her team have implemented the force matching protocol in CPMD, referencing the paper by Maurer, P.; Hugosson, H. W.; Colombo, M. C.; Rothlisberger, U. (J. Chem. Theory Comput. 2007, 3, 628-639). However, I am uncertain whether the force field matching procedure in CP2K is also derived from the same paper.

[Jürg Hutter]

Hi

the CP2K force matching is a rather old and probably not often used feature.
It works by minimizing RMS force differences from a reference calculation
and a parametrized input. The optimizer is Powell's gradient free method.
You can find some examples in
.../tests/optimize_input/regtest-1

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of JayLIN <zli...@aucklanduni.ac.nz>
Sent: Saturday, March 2, 2024 7:20 AM
To: cp2k
Subject: [CP2K:19981] Re: Inquiry Regarding Force_Matching

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[JayLIN]

Dear Prof. Hutter,

I sincerely appreciate your response.

Regards

JL