Questions tagged [optimization]

For questions related to theory or application of optimization techniques in matter modeling. If your question is about a specific type of optimization like geometry optimization, we have the "geometry-optimization" and "geometry" tags. Another related tag is the "numerical-convergence" tag.

Filter by
Sorted by
Tagged with
18 votes
2 answers
2k views

What is the cutting edge for open-source Force-Field generation?

The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions ...
B. Kelly's user avatar
  • 4,366
8 votes
1 answer
295 views

How can I build the wheels necessary for a quick installation of PySCFad on a "compute node"?

The following is the procedure I have been following: Install PySCFad ...
I have no free time anymore's user avatar
33 votes
1 answer
498 views

Where/when did the fields of Operations Research and Spin Physics or Molecular Dynamics begin to cross-pollinate?

Operations Research is a field of mathematics in which optimal or near-optimal solutions are sought for complicated problems. In the modeling of materials, we often optimize Ising models, in which the ...
I have no free time anymore's user avatar
17 votes
2 answers
358 views

Is it necessary to optimize structures obtained from a cif file?

Crystallographic Information Files (CIF) are, in general, obtained from experimental measurements. Since the information originated from real samples, is it mandatory to relax the structure in order ...
Anibal Bezerra's user avatar
15 votes
2 answers
1k views

What exactly is the "Optimizer" in CP2K geometry optimization?

I'm just now starting to use the program CP2K, and I am having trouble understanding the difference between the optimizer options (CG, BFGS, LBFGS). I have seen ...
Cavenfish's user avatar
  • 1,222
14 votes
2 answers
621 views

How much does the initial geometry affect the final geometry in optimization calculations?

This might be a stupid question but to what extent will the initial configuration of a bulk phase geometry optimization calculation affect the final geometry? Most places say to start with ...
Cavenfish's user avatar
  • 1,222
9 votes
1 answer
1k views

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

Taking a bulk WS$_2$ (bilayer) structure and relaxing it with ISIF=3 and IVDW=10 (DFT-D2 method) using the VASP code. Then ...
Chi Kou's user avatar
  • 5,813