Density functioal theory



An introduction to DFT may be found in:

J.Weber, H.Huber and H.P.Weber,

Chimia vol 47, 57-59 (1993)

Computational Chemistry: All you ever wanted to know about
density functional theory.



Best Wishes 

Mark





I would be interested in the results of your query.

Jacek



Dr. Jacek Bieron

Internet:  bieron@vuse.vanderbilt.edu





I, too, would like to see the sort of references you mention!

Please post a summary...

Irene Newhouse

NEELY@DUCVAX.AUBURN.EDU





Dear Andrew,

if you tell me what your surface mail address is, I'll send you
some blurb about DMOL, which is BIOSYM's dft program.



Max





Andy,

        I don't know much about QM/DFT.  I would be interested
in the information also.  I would be interested to know what
type of biological systems you plan to apply it to.

(Just curious).



Thanks!

Mark

Cray Research, Inc.

Eagan, MN 55121

Internet: mwd@cray.com





Subject: Re: Density Function Theory

Me too, would you post good references?  Thanks, Pat Hogue





Dear Andy,

Springer-Verlag published a couple of book on density functional
methods. I attach the respective information for you. The book
edited by J.K. Labanowski is in high demand and might be out of
print (only few copies were available when I last looked into
the sales figures). There have also been several contributions
to Theor. Chim. Acta.



Sincerely yours,

Dr. Rainer Stumpe

Chemistry Editorial

Springer-Verlag

Tiergartenstr. 17

D-69121 Heidelberg

Phone: +49-(0)6221-48 73 10

Fax: +49-(0)6221-41 39 82

INTERNET:stumpe@spint.compuserve.com



Lecture Notes in Chemistry Vol. 50

D. MUKHERJEE, Calcutta, India (Ed.)

Aspects of Many-Body Effects in Molecules and Extended Systems



Proceedings of the Workshop-Cum-Symposium Held in Calcutta,

February 1-10, 1988

1989. VIII, 565 pp. Soft cover DM 128,-. ISBN 3-540- 50765-5

Contents:

 Separability in Many-Electron Problem;

Size Extensivity and Size-Consistency.

Many-Body Perturbation Theory and Coupled-Cluster Theory of
Atomic and Molecular Electronic Structure.

Propagators in Bound States and Resonances.

Condensed Matter and Related Topics.

Many- Body Methods in Dynamical Processes.

Relativistic Methods with Applications.

Group-Theoretic Techniques.

Few-Body Methods, Large-N Expansion and Other Mathematical
Topics.

Densities and Density-Functionals.

List of Participants.

Subject Index.



This volume features invited lectures presented in the
workshop-cum-symposium on aspects of many-body effects in
molecules and extended systems, Calcutta, February 1 - 10,

1988. The organizers invited leading experts to present recent
developments of many-body methods as applied to molecules and
condensed systems. The panorama portrayed is quite broad, but by
no means exhaustive. The emphasis is undoubtedly on a "molecular
point of view".



U. Harms, Industrieanlagen-Betriebsgesellschaft (IABG)

Ottobrunn, FRG (Ed.)



Supercomputer and Chemistry

IABG Workshop 1989



1990. Approx. 150 pp. 46 figs. 38 tabs. Softcover DM 98,- ISBN

3-540-52915-2



This volume represents the contributions of the 1989 IABG
workshop on supercomputers and chemistry.



>From the CONTENTS :

Transputer Graphic Supercomputing MIMD Type Computers Drug
Design Peptide and Protein Engineering Density Functional
Calculations 

Computational Chemistry, Theoretical Chemistry, Drug Design,
Protein Engineering, Super and Parallel Computing, Transputer

Applications



For industrial and academic researchers, research managers in
industry and computer manufacturers and vendors in the
above-mentioned fields



J.K. Labanowski, Ohio Supercomputer Center, Columbus, OH; J.W.

Andzelm, Cray Research Inc., Eagan, MN (Eds.)



Density Functional Methods in Chemistry



1991. XII, 443 pp. 68 figs. Hardcover DM 128,- ISBN 3-540-97512-8



Predicting molecular structure and energy and explaining the
nature of bonding are central goals in quantum chemistry. In
this volume, which is based on a 1990 workshop at the Ohio
Supercomputer Center, leading experts on the density functional
(DF) method and its chemical applications demonstrate how their
work contributes to these goals and has come into its own as an
advanced method of computational chemistry. Density functional
theory emerged as an alternative to the traditional ab initio
and semiempirical approaches of quantum chemistry for studying
the ground state properties of molecular systems. Advantages of
the method are its high accuracy and efficiency, which make it
particularly well suited for the realistic study of large
molecular systems of practical importance. It describes with
consistent reliability organic, in organic, metallic, and
semiconductor systems consisting of elements throughout the
periodic table. For these reasons, density functional
methodology is used increasingly in pharmaceutical,
agrochemical, and biotechnology research; materials and polymer
science; catalysis, surface and solid state research; and
electrochemistry and microelectro nics. The wealth of
applications presented in this book will make it a valuable tool
for researchers faced with a growing choice of software and
theoretical approaches. 



Structure and Bonding Volume 80

Chemical Hardness



K. Sen, University of Hyderabad, India; D.M.P. Mingos, Imperial
College of Science, Technology and Medicine, London, UK (Eds.)



With contributions by numerous experts

1993. Approx. 280 pp. 52 figs. Hardcover DM 228,- ISBN
3-540-56091-2



Contents:

R.G. Pearson, Santa Barbara, CA: Chemical Hardness - An
Historical Int roduction.

P.K. Chattaraj, Karagpur, India; R.G. Parr, Chapel Hill, NC:
Density Functional Theory of Chemical Hardness.

J.L. Gazqu z, Mexico, Mexico: Hardness and Softness in Density
Functional Theory.- L. Komorowski, Wroclaw, Poland: Har dness
Indices for Free and Bonded Atoms.

N.H. March, Oxford, UK: The GroundStat e Energy of Atomic and
Molecular Ions and Its Variation with the Number of Elect rons.

K. Sen, Hyderabad, India: Isoelectronic Changes in Energy,
Electronegativ ity, and Hardness in Atoms via the Calculations
of .

P. Politzer, J.S. Mur ray, M.E. Grice, New Orleans, LA: Charge
Capacities and Shell Structures of Atoms.

R. F. Nalewajski, Cracow, Poland: Hardness Based Molecular
Charge Sensitivit ies and Their Use in the Theory of Chemical
Reactivity.

B.G. Baekelandt, R. A. Schoonheydt, W.J. Mortier,
Leuven-Heverlee, Belgium: The EEM Approach to Chemica l Hardness
in Molecules and Solids: Fundamentals and Applications.

J.A. Alonso, L.C. Balbas, Valladolid, Spain: Hardness of
Metallic Clusters.



Z. Zhour, P.K. Chattaraj, R.G. Parr, C. Lee

First-order gradient correction for the exchange-energy density

functional for atoms

Theoretica Chimica Acta Volume 84 Number 3, p 237



P. Politzer, J. M. Seminario, M. C. Concha, J. S. Murray

Some applications of local density functional theory to the

calculation of reaction energetics

Theoretica Chimica Acta Volume 85 Number 1-3, p 127



D. Heinemann, A. Rosen

Basis-independent potential energy curves for the neutral

diatomics of Li, Na and K evaluated by means of Hartree-Fock

and different density functional potentials

Theoretica Chimica Acta Volume 85 Number 4, p 249





Here are a few references which contain systematic comparisons
of various properties of small molecules by DFT and conventional
ab initio (HF, MP2, QCI) as well as experiment.  Some of the
references therein are also useful along these lines.  I hope
you find them helpful.



B. G. Johnson, P. M. W. Gill and J. A. Pople, J. Chem. Phys. 98,
5612 (1993).

A. D. Becke, J. Chem. Phys. 98, 5648 (1993).

A. D. Becke, J. Chem. Phys. 97, 9173 (1992).

A. D. Becke, J. Chem. Phys. 96, 2155 (1992).

J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992).



Benny Johnson

Department of Chemistry

Carnegie Mellon University





Message 39/53 from rec@ncifcrf.gov                   Aug 5 '93
at 12:04 (noon)

Reply-To: cachau@ncifcrf.gov



A good reference book is:



"Density Functional Methods in Chemistry"

Jan K. Labanowski & Jan W. Andzelm Ed.

Springer-Verlag Berlin ISBN 3-540-97512-8





We have made a systemmatic comparison of polarizabilities and

hyperpolarizabilities calculated at the HF level (with HONDO8),

with 2 different DFT programs (deMon and DMol), and with
experiment.

The reference is ...



J. Guan, P. Duffy, J.T. Carter, D.P. Chong, K.C. Casida, M.E.
Casida,

and M. Wrinn, J. Chem. Phys. 98 (1993) 4753.

``Comparison of local-density and Hartree-Fock calculations of

molecular polarizabilities and hyperpolarizabilities''



The results are quite encouraging.  An interesting point is that

comparisons between HF and DFT with overly small basis sets
(valence

triple zeta in our case) are dominated by basis set effects
instead

of the treatment of exchange and correlation.  Thus the
quantitative

advantages of DFT only became apparent as the basis sets became
more complete.

Of course, convergence rates will depend on the property.





                                ... Mark E. Casida

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