| From: |
schrecke <-at-> t12.lanl.gov (Georg Schreckenbach) |
| Date: |
Fri, 10 Oct 1997 10:52:12 -0700 |
| Subject: |
2nd summary: solid state/band structures |
Dear CCL readers,
a while ago, I posted a summary about solid state / band structure
methods. In reaction to this summary (dated Sept. 30, if you
wish to look into the CCL archives) I got a few more letters,
and I thought I should summarize those as well. Here are the
new answers:
-----------------------------------------------
1) Excerpt from Ulrike Salzner (she posted also a new question
on the CCL, together with this remark)
Concerning the comment on ab initio codes in Georg Schreckenbach's summary:
there is also a Hartree-Fock solid state program in Erlangen/Germany.
This program seems to be able to do MP2 corrections. Moreover, W.
=46oerner (also formerly in Erlangen) et al. published a paper in J. Chem.
Phys., 1997, 106, pp. 10249 on coulped cluster theory applied to polymers.
Sincerely,
Dr. Ulrike Salzner
e-mail: salzner #*at*# fen.bilkent.edu.tr
Tel.: (312) 2664000 ext.2122
Department of Chemistry
Bilkent University
06533 Bilkent, Ankara
Turkey
-----------------------------------------------
2) Luke A. Burke:
There is a program called VEH (Valence Effective Hamiltonian) that I wrote i=
n
1979 when I was a member of Jean-Marie Andre''s group in Namur, Belgium. The=
re
have been various improvements to it since. Jean Luc Bredas used the program
with much success to study the band structure of electroactive polymers. It =
is
presently 1D only, but does account for screw axis symmetry. The VEH method
replaces the potential part of the hamiltonian with projection operators tha=
t
are parameterized to reproduce Fock matrix elements for molecules that resem=
ble
the unit cell. The method for developing these potentials (and the basis of =
the
VEH method itself) is due to Phillippe Durand of Toulouse). Look up Bredas'
name in early-mid 1980 JChemPhys for the potentials (for H,C,N,O,S atoms). I
have those for Al, B, Cl, F (unpublished) in my notes somewhere.
The program has been incorporated into MOTECC (Clementi's project) but you c=
an
also get the fortran code at my site:
http://camchem.rutgers.edu/~burke
The code is old but still workable Fortran IV. I'm ~willing to work with
someone who wants to use the method.
(sorry this is getting to you after your CCL summary!)
--
Luke Anthony Burke tel:609-225-6158 (-6142)
Professor and Chair, fax:609-225-6506
Department of Chemistry e-mail:
Rutgers University burke (- at -) camden.rutgers.edu
Camden, NJ 08102, USA http://camchem.rutgers.edu/~burke
-----------------------------------------------
3) Luke A. Burke, again:
Georg,
BTW, the VEH program could easily be expanded to the 3D case. I just need th=
e
funding to put the project on the front burner.
I didn't mention this, but the VEH method can predict band gaps to within 0.=
1eV
of experiment in electroactive polymers and reproduces LCAO coefficients to
within 0.001au for any basis set for which it is parameterized.
Luke
-----------------------------------------------
4) Francois Gygi
Hi Georg,
I read your CCL message and thought you might want to
have a look at the JEEP project
(http://irrmawww.epfl.ch/fg/jeep/jeep.html).
This is a free plane-wave DFT MD program that allows you to study
periodic solids.
Best regards.
=46rancois
----------------------------------------------------------------------
Francois Gygi Tel. +41 21 693 5327
IRRMA-EPFL FAX +41 21 693 6655
CH-1015 Lausanne e-mail: gygi at.at irrma.epfl.ch
Switzerland http://irrmawww.epfl.ch/fg.html
----------------------------------------------------------------------
-----------------------------------------------
(End of summary)
Best regards, Georg
--
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: schrecke - at - t12.lanl.gov
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet: http://www.t12.lanl.gov/~schrecke/
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