Subject: solid state/band structure programs

From: [email-masked] (Georg Schreckenbach)
Date: Wed, 17 Sep 1997 14:16:10 -0700

Dear CCL readers,

I am interested in solid state (band structure) programs for a research
proposal that I am just starting to think about.

A CCL archive search shows that this question pops up regularly in
one form or another. The last time was just a few days ago! However, the
same archive search revealed that there are, unfortunately, mostly
questions, and not many answers: The only related summary that I
could find is dated 20 Feb. 1996.
   Some of the relevant programs mentioned briefly in this summary are:
- ADF-BAND (http://www.scm.com/)
- WIEN97 (http://www.tuwien.ac.at/theochem/wien97/)
- and then there are the Car-Parinello type codes, including "PAW" of P. Blöchl
et al.

So far for the background, and here are my questions in more detail.

Since this is a very early state of a possible future project, I am trying to
gain a broad overview. Basically what I want to learn is the state of the
art in
the field of doing solid state calculations from a chemical point of view. My
questions are, e.g.:
- What kinds of programs are out there? (relevant literature?)
- What methods do they use (e.g., plane waves or other basis sets;
DFT or ab initio -- I am not interested in semiempirical approaches in the
moment). Which method might be superior over another?
- What functionality is available (ECPs or other ways to include
relativistic effects,
geometry optimizations, properties ...)?
- General experience of users of, e.g., the mentioned programs
(source code available?, numerical stability, user friendliness, number of
bugs that one runs into, cost ...)
- Any other info that you would deem useful.

Thank you very much, and I promise to make a summary (please reply to me
directly), in order to change the mentioned record of the CCL archives ...

Best regards, Georg

--
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Dr. Georg Schreckenbach           Tel:     (USA)-505-667 7605
Theoretical Chemistry T-12        FAX:     (USA)-505-665 3909
M.S. B268, Los Alamos National      E-mail:  [email-masked]
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet:    http://www.t12.lanl.gov/~schrecke/
==============================================================