Subject: Summary: semiempirical DFT

From: [email-masked] (Grzegorz Bakalarski)
Date: Wed, 19 Jan 94 11:53:24 +0100

Dear Netters,

A few days ago I have asked CCL users about
SEMIEMPIRICAL DFT methods. These are replies
I have got until now. I think this is enough
to start dealing with the problem.
THANKS TO ALL OF YOU WHO HAVE REPLIED. Thanks a lot.
Best regards to all of you CCL Netters
Grzegorz Bakalarski

ORIGINAL QUERRY:
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Dear Netters,

I am interested in semiempirical DFT. Do you know
(or have you heard) about such approach ?
Semiepirical DFT is (or maybe '' would be'') a method similar to semiempirical
method in QM ( like MNDO, INDO etc.) but instead of
wave function it uses density (or maybe monopoles,dipoles
quadrupoles etc. of density or density matrix coefficients) and
some empirical coefficient.
ANY ARTICLE - CONTACT - or other informations are welcomed.

I will summarize if there is any interest in this topic .
Grzegorz Bakalarski

REPLIES:
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From: [email-masked] (Bohr Frederic)
Subject: Re: semiempirical DFT

 Dear Dr Bakalarski,

 In the book of R.G. Parr and W. Yang about Density-Functional Theory,
there is a little part concerning the semiempirical DFT in which some
references are given. In my opinion, those which could be interesting
for you are:
  - E. Lindholm and L. Asbrink (1985). Molecular Orbitals and their
 Energies, studied by the Semiempirical HAM Method. Berlin: Springer-
 Verlag.

  - E. Lindholm and S. Lundqvist (1985). Semiempirical MO methods,
 deduced from density functional theory. Phys. Scr. 32: 220-224.

I give you also the reference of the Parr and Yang's book for other
references:
  - R.G. Parr and W. Yang (1989). Density Functional Theory of Atoms
 and Molecules. Oxford Univ. Press, New York.

I hope I have helped you.

                             Frederic Bohr
                        ([email-masked])

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This  mail is in Polish.(I have translated it to English. [Sorry
Piotr for may English] )
Dr P. Rozyczko says:
(in brief)
DFT is from the beginning semiempirical. It manifest in
correlation-exchange potential which is usually fitted
to experiment (It does not come from first principles). An apparent
simplification may cause in incorrect description of a system.

Original message:

From: "Piotr B Rozyczko" <[email-masked]>
Subject: Re: semiempirical dft

Density Functional Theory w wydaniu polempirycznym?
Przeciez z zalozenia DFT jest parametryzowane empirycznie.
W teorii DFT staramy sie znalezc (niekiedy tak ad hoc, z powietrza!)
pewien potencjal, opisujacy interesujace nas zjawisko czy uklad.
Owo wyrazenie na potencjal dopasowywujemy do wynikow doswiadczalnych
poprzez wlasnie szereg parametrow, tak aby oddawalo eksperyment
z jak najmniejszym bledem.
Zas pozorne uproszczenie obliczen poprzez szybkie liczenie macierzy
gestosci spowodowac _moze_ (chyba nikt tego jeszcze nie robil) 
nieprawidlowy opis ukladu czy zjawiska, nie do poprawienia przez
parametryzacje.
Jest to moj prywatny poglad, jesli istnieja jednak jakies ciekawe
przyklady uzycia przyblizenia ZDO do modelowania potencjalow DFT,
bardzo chetnie o nich uslysze.

Z powazaniem,
		Piotr Rozyczko
		Quantum Theory Project
		[email-masked]

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From: Dr. Rene Fournier <[email-masked]>
Subject: semi-empirical DFT methods.
   Hi ;

   There is a family of methods based on the embedded atom, some
of which may be called semi-empirical.  The starting point of these
methods is the interaction energy (calculated from first-principles) of an
atom and a homogeneous electron gas.  From there on, many variants are
possible.  Good references on these methods are:

1- T. J. Raeker and A. E. DePristo, Int. Rev. Phys. Chem. 10, 1 (1991)

  and articles cited in it :

  First-principles calculations of embedded atoms :

2- M. J. Puska, R. M. Nieminen, and M. Manninen, Phys. Rev. B 24, 3037 (1981)

  Effective Medium (EM) theory :

3- M. J. Stott and E. Zaremba, Phys. Rev. B 22, 1564 (1980)
4- J. K. Norskov and N. D. Lang, Phys. Rev. B 21, 2131 (1980)
5- K. W. Jacobsen, J. K. Norskov, and M. J. Puska, Phys. Rev. B
   35, 7523 (1987).
6- K. W. Jacobsen, J. K. Norskov,  Phys. Rev. Lett. 59, 2764 (1987)
7- K. W. Jacobsen, J. K. Norskov,  Phys. Rev. Lett. 60, 2496 (1988)
8- K. W. Jacobsen, Comments Condens. Matter Phys. 14, 129 (1988)

  Corrected Effective Medium (CEM):

9- J. D. Kress and A. E. DePristo, J. Chem. Phys. 87, 4700 (1987)
10- J. D. Kress and A. E. DePristo, J. Chem. Phys. 88, 2596 (1988)
11- J. D. Kress, M. S. Stave, A. E. DePristo, J. Phys. Chem. 93, 1556 (1989)
12- T. J. Raeker and A. E. DePristo, Phys. Rev. B 39, 9967 (1989)
13- M. S. Stave, D. E. Sanders, T. J. Raeker, and A. E. DePristo,
    J. Chem. Phys. 93, 4413 (1990)

  Embedded Atom Model (EAM)

14- M. S. Daw, M. I. Baskes, Phys. Rev. B 29, 6443 (1984)

  "glue" model :

15- F. Ercolessi, M. Parrinello, and E. Tosatti, Surf. Sci. 177, 314 (1986)

   Finnis-Sinclair model :

16- M. W. Finnis, J. E. Sinclair, Philos. Mag. A 50, 45 (1984).

   There is a brief discussion, and references, on semi-empirical DFT
models completely different from the above in section 10.6 of :

  R. G. Parr and W. Yang, "Density-Functional Theory of Atoms and
Molecules", (Oxford University Press, New York, 1989)

  I'm interested in knowing more about semi-empirical DFT methods,
please send a summary of answers to OSC list or to my e-mail.  Thanks.

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From: [email-masked]
Subject: Re: semiempirical dft

Hi,
   I would be interested in any replies you receive. Normal DFT is
relatively efficient anyway because the scaling factor (N^3 as the number of
basis functions) is not high. I`m  not sure there is a great demand
for semi-empirical DFT. How would you parameterise it - on other ab initio
calcs or on expt ?? 

  best wishes,

    john upham

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