Questions tagged [optimization]

For questions related to theory or application of optimization techniques in matter modeling.

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13
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2answers
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 ...
12
votes
2answers
378 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 ...
14
votes
2answers
639 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 ...
15
votes
2answers
56 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 ...
9
votes
1answer
60 views

Hexagonal lattice optimization

I have downloaded POSCAR file for "WS2" from "materials project website". I want to do lattice optimization, draw "Energy versus lattice parameters" curves, and calculate Bulk modulus through Birch–...
25
votes
0answers
137 views

In which paper, or at which point in time, did this cross-pollination between the fields of Operations Research and Materials Modeling begin?

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 ...