Be very careful with this article. The method it presents purports to
give a correct set of DFT results - both total energy and band gap -
with a prescription for constructing a finite-sized basis set. The
explicit contradiction with the concept of the complete basis set limit
should be cause
Rarely do I contribute to this list, though I benefit from reading it.
I must respectfully contradict Martin. Professor Slater clearly intended
that the augmentation be of the plane wave. The history, at least as I
know it, is this.
Professor Slater did not use the word "augment" or
See below
On 6/25/19 5:47 AM, Peter Blaha wrote:
Hi,
I can confirm the fix for inputpars.F. Of course, according to
fortran standards a logical if should have an .eqv. operator (although
I never "understood" what that should be good for ...).
Keeps computer scientists occupied
Good morning -
Maybe I can give a little help.
I never tried a core-electron binding energy. Long ago, with the old
Univ. Florida
APW (NOT LAPW!) code, Asok Ray, Joe Worth, and I did try the Slater
transition state
for optical transitions in rare gas crystals. We implemented it in a
Regarding the question of temperature effects, let me add some
remarks about electronic temperature.
Under diverse circumstances (e.g. laser heating) it is possible
for the electrons and phonons to have very different temperatures
for experimentally meaningfully long times. Of course it also
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