Subject: SUMMARY: Literature on Mix of DFT and MD

From: "Gerald Loeffler" <[email-masked]>
Date: Fri, 10 Feb 1995 10:38:45 +0100

Dear Computational Chemists,

I asked you about books dealing with the mixture of classical MD with Density
Functional Calculations.

Finally I got many answers, but unfortunately there doesn't seem to exist any
book on this subject. Nevertheless, the answers contained a wealth of hints and
pointers to groups working in this area. I think this information will
considerably ease the process of getting familiar and catching up with this
subject for everyone interested - including me.

I would like to thank everyone who responded, namely
	Christopher Cramer,
	David Case,
	E. R. Bittner,
	Isaac B. Bersuker,
	Robert Murphy,
	Ton Rullmann,
	Veronique Deguelle,
	Karl F. Moschner

The list of responses is attached to this mail.

	Cheers,
	gerald

--
Gerald Loeffler
PhD student in Theoretical Biochemistry

Email: [email-masked]
Phone: +43 1 40480 612
Fax:   +43 1 4028525
Mail:  University of Vienna
       Institute for Theoretical Chemistry
       Theoretical Biochemistry Group
       Waehringerstrasse 17/Parterre
       A-1090 Wien, Austria

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Christopher Cramer
------------------

   Re below. The trouble is, you are asking for something very hard, because
it sounds as though you plan to have your QM/MM boundary passing through 
one or more covalent bonds. When the boundary can be placed in such a way
that no bonds are crossed, there are many examples of people using this
technology, e.g., Warshel; Bash, Field, and Karplus; Gao; Merz and Stanton;
Thompson; and, I believe, some people at Biosym whose names escape me.
Nevertheless, all of this technology remains very non-black-box. In terms of
theory for systems where covalent bonds are broken, you might look at Thery
et al. in J. Comp. Chem. 15 (1994) 269. This paper deals with an MM/QM link
using semiempirical NDDO theory for the QM side, but uses some nice tricks to
decouple the levels within broken bonds.

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David Case
----------

I think you got a complete reply already of all books and thorough
reviews on this subject  :-)

You might check out recent papers by the Biosym people (Arnie Hagler
and co-workers).

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E. R. Bittner
-------------

As far as I know there exist no books on mixed DFT/MD methods.
However, you may be interested in some of the recent work by Emily
Carter at UCLA and Martin Head-Gordon (UC-Berkeley) in which the
electronic schrodinger eqn is  solved at each MD time step.  There's
John Tully's work which introduces non-adiabatic transitions into MD
simulations via a "hopping" algorithm.  You may also want to check out
the work by Peter Rossky regarding electron solvation in water. Most
of the important papers by the above names have appeared  in
J. Chem. Phys. with in the past few years. 

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Isaac B. Bersuker
-----------------

See R. Carr and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)

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Robert Murphy
-------------

 Hi, I read your reques in the cc-mail. I know of one 
reference which tries to combine QM regions with force fields; 

  M. Karplus et. al. J. COmp. Chem. vol. 11 pg. 700 (1990) 

hope thats helpful.

--------------------------------------------------------------------------------
Ton Rullmann
------------

You might want to have a look at this:
    http://rugch5.chem.rug.nl/~alexxx/DRF/HOME.html
and a corresponding paper:
    http://rugch5.chem.rug.nl/~alexxx/ECCC/ECCC.html

It is not DFT, but it is a combination of quantummechanical and (semi)classical
treatments.

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Veronique Deguelle
------------------

here are some references  :

-("Quantum Molecular Dynamics with Gaussian Basis Set"), B. Feuston, C. Lee
and E. Clementi, in Modern Techniques in Computational Chemistry: MOTECC-91
(1991)

-("Strucure and Dynamics of Molecular Systems with Density Functional
Theory"), D.A.Estrin, G.Corongiu and E.Clementi, in Methods and Techniques
in Computational Chemistry: METECC-94, edited by E.Clementi (1993)

-E.Clementi and al., Chem. Rev., 91, 679 (1991)

-D.K.Remler,P.A.Madden,Molecular physics,70, 921 (1990)

-R.Car, M.Parrinello, Phys. Rev. Letters,55,2471 (1985)

-G. Galli and A. Pasquarello, in Computer Simulation in Chemical Physics,
edited by M.P. Allen and D.J. Tildesley, Kluwer (1993)

I hope it can help you

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Karl F. Moschner
----------------

I keep these two within reach:

W. J. Hehre, L. Radom, P. v.R. Schleyer and J. A. Pople, "ab Initio 
Molecular Orbital Theory", John Wiley & Sons, New York, NY. 1986.  
ISBN 0-471-81241-2.

J. B. Foresman and Ae. Frisch, "Exploring Chemistry with Electronic 
Structure Methods:  A Guide to Using Gaussin", Gaussian Inc., Pittsburgh, 
PA. 1993. ISBN 0-9636769-0-3
Phone:  (412) 279-6700         e-mail:  [email-masked] 

and, if you're looking for a laboratory workbook, you might be interested 
in:

W. J. Hehre, L. D. Burke, A. J. Shusterman, and W. J. Pietro, "Experiments 
in Computational Organic Chemistry", Wavefunction Inc., Irvine, CA. 1993.
Phone:  (714) 955-2120         e-mail:  [email-masked]

But I haven't found a good "experimental" DFT book yet.  It may be too 
soon.

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