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.

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How does the line search in geometry optimisations work?

I am trying to write a Newton-Raphson geometry optimisation script in python (Current version of my code) using the energy, gradient and Hessian from Gaussian 16. In order to reach a minimum, I would ...
evd's user avatar
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4 votes
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How realistic is the use of classical analog electronic computers in solving the Schrödinger, Hartree-Fock, and Kohn-Sham equations?

Classical binary computer The classical binary computers, on which a Hartree-Fock (or density functional theory) calculation can be executed, already allows seeing a limit in their progress, mainly in ...
SFriendly's user avatar
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3 votes
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What are the types of density matrix mixing methods?

I would like to know what are the different types of mixing procedures to be applied to the density matrix (Broyden mixing, Pulay mixing) and their pros and cons?
Ashique Lal's user avatar
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2 votes
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Unexpected behavior when running LAMMPS from Python

I am trying to run a series of LAMMPS input files to parameterize a system, and then using the residuals to optimize the Force Field parameters. I am able to generate the input files and run them ...
Hemanth Haridas's user avatar
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SIESTA basis set optimization (Enthalpy vs total energy)

Using SIESTA for bulk Si (not optimized, downloaded from, I am trying to optimize the DZP basis set using the PAO.EnergyShift parameter. ...
Mohamed Saleh's user avatar
1 vote
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Find the outermost peak of a function to calculate the cutoff radius for pseudopotential calculation

Problem presentation The problem mentioned in this paper about norm conserving potentials. I cite ...
mle's user avatar
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