wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses
BSD 3-Clause "New" or "Revised" License
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Quadrature schemes by Delley #58

Closed susilehtola closed 1 year ago

susilehtola commented 1 year ago

Delley published high order integration schemes on the unit sphere in J. Comput. Chem. 17, 1152 (1996).

These schemes are similar to Lebedev's schemes, but are determined to higher numerical precision. I have also heard that Delley's grids do not suffer from the problem of negative weights, which affects some Lebedev grids.

I have asked Delley by email whether he would be willing to contribute his grids.