New OT Algorithms

[vweber]

Hi Nichols

The new OT is basically a mapping of the orthogonality constrained
energy functional to an unconstrained one.
The orthogonality is enforced via a refinement polynomial.
The minimization gets faster and faster while the wavefunction
converges.
It is, in the best case (e.g. during MD), about 2.5 faster than the
standard OT (for what it replaces!).
It converges the SCF like the standard OT or slightly faster
especially if you dont update the preconditionner.
As said Juerg, you really see the difference for large systems. For
example a box of 512 waters will run (total time per SCF) 20% faster
and
35% for 4096 waters. The speedup is much higher if no preconditionner
is used.
I would appreciate any feedback.

Valery





On May 7, 11:19 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> Hi,
>
> It would be nice if someone could comment on the advantages of the new OT
> algorithm.
>
> Thanks,
>
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)