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**** ESF Programme ****
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**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
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Newsletter No. 14 (23. August 1995)
______________________________________________________________
Editor: Bernd Hess, hess@uni-bonn.de
Tel. 49-228-732920
FAX 49-228-732251
______________________________________________________________
The programme 'Relativistic Effects in Heavy-Element Chemistry and Physics'
('REHE') has been initiated by the European Science
Foundation in November 1992 and it is expected to run for 5 years, i.e.
from 1993 through 1997. The programme is intended to strengthen the in-
dicated "field" and to facilitate interactions between European scientists
concerned with related topics.
The 'Steering Committee' of the programme has at present the following
members:
E. J. Baerends (Amsterdam)
J.P. Daudey (Toulouse)
K. Faegri (Oslo)
I.P. Grant (Oxford)
B. Hess (Bonn, Vice-Chairman)
H. U. Karow (ESF)
J. Karwowski (Torun)
P. Pyykko (Helsinki, Chairman)
K. Schwarz (Vienna)
A. Sgamellotti (Perugia).
================================================================================
--- E D I T O R I A L
Please send material for the forthcoming newsletter to my attention,
hess@uni-bonn.de
The newsletter will be sent out every second month around the 10th day
of the month. Contributions should arrive in Bonn until the end of the
preceding month.
| The next newsletter (#15) is scheduled for Beginning of October 1995.
| Please send your contributions until end of September 1995.
Please send material >by e/mail< that enables us to fill the
following topics in forthcoming newsletters
All REHE newsletters are now available on www under URL
http://pcgate.thch.uni-bonn.de/tc/hess/esf/nl.html
================================================================================
--- F E L L O W S H I P S
In the framework of the REHE programme, there is support available
for visits of doctoral students and also for senior scientists at
institutions in a foreign partner country. This support covers visits
lasting 2-4 months ("long-term visits") which will give the holders
time to acclimatize to the methods used in the host laboratory as well as
short visits ("short-term visits") of only a few days.
Please send a short application detailing the project, the names of the
scientists involved and the aproximate date and duration of the visit
to either Pekka Pyykko or Bernd Hess. Please refer to REHE newsletter #7
for details.
Should the planned dates of your stay change for any reason, you are
requested to notify the Chairman as soon as possible with a copy to
the ESF.
================================================================================
--- R E S E A R C H N E W S AND R E L A T E D I N F O R M A T I O N
Summaries of recent research or comments to it (up to 1 page),
which are of general interest to the 'REHE' community, may
be submitted by any colleague preferrably by E-mail to my attention.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Pekka Pyykko}
RELATIVISTIC BIBLIOGRAPHY IN WWW
The reference files of the two books:
P. Pyykko", Relativistic Theory of Atoms and Molecules.
A Bibliography 1916-1985, Lecture Notes in Chemistry 41,
Springer-Verlag, Berlin, 1986, and
P. Pyykko", Relativistic Theory of Atoms and Molecules. II.
A Bibliography 1986-1992, Lecture Notes in Chemistry 60,
Springer-Verlag, Berlin, 1993,
as well as further references from 1993-94, altogether about
7600 items, can be freely consulted at the WWW address:
www.csc.fi/lul/rtam/rtamquery.html.
The literature analysis in the text part is only available in the books.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Simon Faas]
We would like to report on a paper titled "The ZORA formalisme applied to the
Dirac-Fock equation" which is the result of a cooperation between the Universiteit
Utrecht and the Vrije Universiteit (Amsterdam). It is written by S. Faas, J.G. Snijders
J.H. van Lenthe, E. van Lenthe and E.J. Baerends and has recently been submitted
to Chemical Physics Letters.
In this paper the Zeroth Order Regular Approximation (ZORA), a two component
approximation to the Dirac equation that was earlier formulated and tested
within the framework of density functional theory (see van Lenthe et al.
J. Chem. Phys. 99 (1993) 4597 and 101 (1994) 1272), is generalized to a treatment
based on the Dirac-Fock equation. The performance of the ZORA equation and an
improvement known as scaled ZORA is investigated, in particular with respect to
orbital energies and various radial expectation values in the case of the Xenon
and Radon atoms. The results of the simple ZORA approximation are shown to be quite
close to the full Dirac-Fock method, except in the deep core region where the scaled
version of the method is needed. It is found that a further approximation in which
the density is calculated from the two-component ZORA orbitals alone gives very
satisfactory results, which is an important result from a practical point of view
since in this way one can avoid calculating any two-electron integrals involving
small component basis functions.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by L. Pisani]
Dear Prof. Hess,
As requested, I summarize the results of the Cagliari-Groningen
collaboration with Prof. W. C. Nieuwpoort, Dr. L. Visscher and
Dr. B. de Jong of the University of Groningen in the week of 22-27 May 1995.
The application No.11-95 in the REHE accounts was accepted on 28 April, 1995.
The Dirac-Fock code MOLFDIR (developed in Groningen) has been installed
in Cagliari and compared with the code MOREL (developed in Cagliari).
Comparison of performances has been done at the SCF level.
For high symmetry molecules, MOLFDIR performs much better because the
MOREL code does not use symmetry to reduce the computational task.
For non symmetric molecules, MOREL performs better because the separation
between spin diagonal and non-diagonal two-electron integrals allows
to discard a half of the integrals with a very small lost of accuracy
and therefore to reduce by a factor of two the disk space and the
SCF time.
The possibility of reducing further the computational task for Dirac-Fock
calculations has been discussed.
While consideration on the small size of the positronic component has
been proven very useful in neglecting two-electron integrals, still
not much has been done to use the fact that the positronic
component is very much concentrated around the nuclei.
Very preliminary calculations seems to show that two-electron
integrals LLSS with the two S orbitals on different centers may be
neglected without affecting very much the molecular properties.
I plan to use the MOLFDIR code to do more accurate tests.
If the preliminary results will be confirmed, we can conclude that
Dirac-Fock calculations on large molecules do not require a
computational effort much larger than Hartree-Fock calculations.
Yours sincerely
Lorenzo Pisani
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Anatoli V. Titov]
*****************************
Relativistic ECP calculations
*****************************
Report on a scientific visit of Dr. Anatoli Titov (St.Petersburg Nuclear
Physics Institute, Gatchina, St.Petersburg district, Russia) a group
of Prof. Robert J. Buenker (Theoretische Chemie, Bergische Universitaet,
Wuppertal, Germany)
May 29 - June 02, 1995.
During first two days of my visit I participated in the Colloquium
of the German Science Foundation Schwerpunkt in Relativistic Effects
in Heavy-Element Chemistry and Physics organised by Bernd Hess (May
29-30, Bonn) where I had fruitful discussions on the related topics.
The second part of the visit I spent in Wuppertal working with the
group of Prof. R.J.Buenker. We had extensive discussions with Prof.
Buenker and Dr. A.B.Alekseyev on various aspects of the molecular
calculations emloying relativistic effective core potentials (RECP):
generation and gaussian approximation of RECPs, generation of gaussian
basis sets for the corresponding pseudo-atoms, calculation of matrix
elements with RECPs in molecular gaussian basis sets. I have presented
our latest results on generation of the RECPs for precise molecular
calculations and in turn was acquainted with the details of the
relativistic CI method developed and used by Wuppertal's group.
The main goal of this visit was to discuss joint work on molecular
RECP calculations which we plan to do in September-October 1995 with
the RECP versions developed in St.Petersburg (see, e.g., Phys.Rev.A, 50
(1994) 2239; I.I.Tupitsyn et al. "Generalized RECP in comparison with
the conventional RECP method. Calculations for atoms Hg through Bi." -
Preprint PNPI No.1954 (St.-Petersburg, 1994), 28 p.; J.Chem.Phys.,
express service; A.V.Titov et al.,"Self-Consistent RECP for Transition
Metal Atoms: Cu, Ag and Au."-Structural Chemistry, Special issue:
Current Trends in Computational Chemistry).
Finally, I would like to thank Prof. R.J.Buenker and members of his
group for useful discussions and hospitality which I met in Wuppertal.
I would like to thank ESF and organizers of the REHE-network for the
financial support making this visit possible.
Anatoli Titov
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by A. Rutkowski]
Andrzej Rutkowski has been working with Prof. W.H.E. Schwarz at Siegen
University from 23.05.95 till 30.06.95. We have been continuing the project
"Effective Hamiltonian for Near-Degenerate States
in Direct Relativistic Perturbation Theory".
At first we finished for publication and submitted a corresponding
theoretical paper to J. Chem. Phys. This manuscript presents the formalism
(abstract available, and MS available as TEX files).
The main task during my six weeks stay in Siegen was to apply the method to
two-center one-electron model systems which have a large effective nuclear
charge at small distances from the nucleus, with effective potential
V = - [1 + A exp(-a*r**2) + B exp(-b*r**2) + ...]/r
and which model the behaviour of MO-valence states of heavy molecules.
I have also worked on the final version of the MS:
"Regular Peturbation Theory of Relativistic Corrections. I. Basic Aspects"
and submitted it to Phys. Rev. A (abstract available, and MS available as
TEX files).
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P A P E R S F U N D E D B Y R E H E
>>> please send a preprint of papers funded by REHE to Bernd A. He\ss,
>>> Institut f\"ur Physikalische und Theoretische Chemie, Universit\"at Bonn,
>>> 53115 Bonn, Germany
Christian R. Hofmann and Gerhard Soff: Total and Differential Conversion
Coefficients for Internal Pair Creation of Extended Nuclei (preprint)
C. R. Hofmann, G. Soff, J. Reinhardt and W. Greiner: Angular correlations
in internal pair conversion of aligned nuclei (preprint)
for more information, contact hofmann@ptprs8.phy.tu-dresden.de
P. Pyykko (J. Am. Chem. Soc. 117 (1995) 2067) : Predicted Chemical Bonds
between Rare Gases and Au+
T.M. Greene, W. Brown, L. Andrews, A. Downs, G. Chertihin, N. Runeberg,
P.Pyykko (J. Phys. Chem (1995) 7925) : Matrix Infrared Spectroscopic and
ab Initio Studies of ZnH_2, CdH_2 and Related Metal Hydride Species
================================================================================
--- C O N F E R E N C E N E W S
'Conference News' (in general they should NOT overrun about 1 page)
may be provided by organizers or their scientific secretaries. --
For meetings and workshops supported by ESF the submission of such
a report is a m u s t . To facilitate my job the reports should
be forwarded to my attention via E-mail.
Also please send information about conferences that might be of interest
for the members of the REHE community.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The REHE-workshop
****** Towards density functional theory of relativistic systems ***
was organized by Professor R. Dreizler on May 27 and 28, 1995
in the Internationales Jugendforum, Bonn
The workshop was structured by keynote lectures delivered by invited speakers,
and short contributions by the participants of the workshop. The ample
discussion time and the workshop atmosphere contributed to a marvellous
exposition of anything you ever wanted to know about density functional theory,
but were afraid to ask. 42 scientists from 9 countries attended.
The conference started with an introduction by E. K. U. Gross (University of
Wuerzburg) to the intricacies of non-relativistic DFT.
R.O. Jones (Forschungszentrum Juelich) and W. H. E. Schwarz (University of
Siegen) then focused on applications of NRDFT, discussing the question of which
calculations can be made with DFT on which systems.
J. Alonso (University of Valladolid) summarized the extensions of LDA
by means of generalized gradient approximations. He reported on applications of
the jellium model to alkali metal clusters, which prompted particularly lively
discussions. R. Dreizler then gave an introduction to the state of the art
in Relativistic Density Functional Theory, focusing on the fundamental aspects.
E. Engel (University of Frankfurt) continued, reporting applications and
details on the relativistic version of the Optimized Potential Method (OPM).
Finally, X. Vinas (University of Barcelona) lectured about applications
of DFT in Quantum Hadron Dynamics.
The following short communications were presented and/or delivered as abstracts:
M. Kaupp (Max-Planck-Institut fuer Festkoerperforschung): Ligand NMR chemical
shifts in heavy-metal complexes via a combination of quasirelativistic
pseudopotentials and DFT
R. van Leeuwen, O.V. Gritsenko and E.J. Baerends (Vrije Universiteit Amsterdam)
Analysis and modelling of Kohn-Sham potentials for atoms and molecules
A. v. Kopylov, D. Heinemann, C. Duesterhoft, D. Kolb, N.A. Cordero (University
of Kassel and Universidad de Valladolid): Density functionals under symmetry
breaking density variations
A.J. Sadlej (University of Lund) : Building the external perturbation dependence
into density functionals
A. Rutkowsky (Pedagogical University of Olsztyn) : Regular perturbation theory
of relativistic corrections
C. Capelle (University of Wuerzburg) : Spin-orbit effects in superconductors
with heavy elements
F. Calvayrac and E. Suraud (University of Toulouse) : Non-linear plasmon
response in highly excited metallic clusters
C.A. Ullrich and E.K.U. Gross (University of Wuerzburg) : Time-dependent
density-functional approach to atoms in strong laser pulses
C. van Wuellen (University of Bochum) : A relativistic density functional
procedure by means of direct perturbation theory
A.V. Titov (Petersburg Nuclear Physics Insitute) : Generalized relativistic
effective core potentials
Bernd Hess
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P O S I T I O N S available
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Ann-Marie Pendrill]
PROFESSORSHIP
ATOMIC AND MOLECULAR PHYSICS
Applications are invited for the Chair of
Atomic and Molecular Physics, with an emphasis on Atomic Physics
at the School of Physics and Engineering Physics
at Goteborg University and Chalmers University of Technology,
Goteborg, Sweden
The department has strong research activities both in experimental and
theoretical atomic physics and the professor is expected
to oversee and participate in both.
The successful candidate should show a commitment to excellence in
research as well as teaching and graduate student supervision.
Previous knowledge of Swedish is not required.
Closing time for the application will be September 25 1995.
Persons interested in applying should contact
Dr. Goran Niklasson, Dean of the School of Physics
and Engineering Physics, S-412 96 Goteborg, Sweden
(e-mail: tfsgn@fy.chalmers.se,
phone +46 31 772 3194, fax +46 31 772 3202).
Then you will obtain written particulars about the application.
Information about the department can be found at the www-server
http://www.fy.chalmers.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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--- P O S I T I O N S sought
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[no material for this section in the current newsletter]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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--- G O S S I P
News about people visiting foreign laboratories, which could eventually
faciliate invitations by a nearby lab.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[no material for this section in the current newsletter]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- ADDRESS LIST
The REHE address list comprises 166 scientists as of Aug 23, 1995; the
next address list will be provided with newsletter no. 16
In order to join the REHE mailing list, please complete the form below
>>> PLEASE include TEL, FAX, E-MAIL <<<
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I am interested in receiving the REHE newsletter
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End of REHE Newsletter No. 14