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**** ESF Programme ****
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**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
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Newsletter No. 4 (8 December 1993)
______________________________________________________________
Editor: Bernd Hess, hess@rs9.thch.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. Desclaux (Grenoble)
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).
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(1) ``Schwerpunktsprogramm Relativistische Effekte''
The German Science Foundation (Deutsche Forschungsgemeinschaft, DFG) has
established a Schwerpunktsprogramm on ``Theory of Relativistic Effects
in Heavy-Element Chemistry and Physics''. The projects funded in this
programme should explicitly reference the theory of relativistic effects
in many-particle systems like, e.g., atoms, molecules or solids.
In particular, the following topics will be treated:
(1) Development of the theory of relativistic effects; mathematical problems
of relativistic quantum theory; relationship of relativistic effects and
electron correlation; relativistic density-functional theory.
(2) Methodological development; small systems in the framework of QED;
relativistic mean-field theory; two- and four-component all-electron
methods; relativistic configuration interaction, perturbation
and coupled-cluster methods.
(3) Calibration of computational approaches to relativistic
electronic-structure theory.
(4) Calculations on molecules and clusters with prominent relativistic effects.
(5) Development of suitable model systems for the study of relativistic effects
and their experimental realization.
(6) Calculation of electric and magnetic properties brought about by
relativistic effects.
(7) Chemistry and physics of superheavy elements and their compounds.
(8) Relativistic scattering theory.
(9) Relativistic calculations on solids and surfaces; scalar relativistic
effects; spin-orbit effects and magnetic order.
Coordinator of the Schwerpunktsprogramm is Professor Dr. Bernd Artur Hess,
and Dr. Manfred Mahnig is in charge of the programme on behalf of the DFG.
The programme and modes of application for projects will be officially
announced by the DFG in the near future.
(2) Announcements of 1994 REHE workshops
(2a)
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Workshop of the ESF Programme
"RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS:
Electronic Structure Methods for Lanthanides and Actinides"
Helsinki, Finland, 8-9 August 1994
Chairman: M. Dolg (Stuttgart)
Satellite Meeting of
"3rd International Conference on f-Elements"
Preliminary Programme:
The purpose of this Workshop on Electronic Structure Methods for
Lanthanides and Actinides is a comparison and evaluation of the
methods currently available for calculating the properties of
atoms, molecules and solids containing 4f and 5f elements.
It is intended to have invited lectures (40 minutes) and
short presentations (20 minutes) that are open for application.
A poster session and a discussion session will be organized.
The number of participants will be restricted to approximately 25.
Up to now the following scientists have been invited to give
40' presentations:
P. Fulde (Stuttgart) P. Pyykkoe (Helsinki)
W. Nieuwpoort (Groningen) N. Roesch (Muenchen)
R. M. Pitzer (Columbus) B. Johansson (Uppsala)
W. H. E. Schwarz (Siegen)
Those who are interested to participate should send the
preliminary application form by ordinary mail to:
Dr. Michael Dolg
before December 22, 1993: after December 22, 1993:
Department of Chemistry Institut fuer Theoretische Chemie
The Ohio State University Universitaet Stuttgart
120 West 18th Avenue Pfaffenwaldring 55
Columbus, Ohio 43210 70569 Stuttgart
USA Germany
FAX: (+)01-614-292-1685 FAX: (+)049-711-685-4442
Tel: (+)01-614-292-6183 Tel: (+)049-711-685-4399
or by electronic mail to:
mdolg@hydrogen.mps.ohio-state.edu
cfat1019@servus.rus.uni-stuttgart.de
The second announcement will be published in early 1994.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PRELIMINARY APPLICATION FORM:
(Please use block letters !)
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I am interested to participate in the Workshop
"RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS:
Electronic Structure Methods for Lanthanides and Actinides"
Helsinki, Finland, 8-9 August 1994
NAME: TITLE:
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ADRESS:
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TEL:
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FAX:
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E-MAIL:
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I'm interested in giving a presentation (20 minutes):
to present a poster :
(Preliminary) title:
PLEASE RETURN BY DECEMBER 31, 1993
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(2b)
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WORKSHOP OF THE ESF PROGRAM
"RELATIVISTIC PSEUDOPOTENTIALS"
TOULOUSE, FRANCE, 7-9 MAY 1994
Chairman: J.L. Heully (Toulouse)
Preliminary Program:
The purpose of this workshop on Relativistic Pseudopotentials is
a comparison and evaluation of the methods currently used to
determine pseudopotentials, effective core potentials and spin-orbit
operators for heavy atoms.
It is intended to have invited lectures (40 minutes) and shorter
communications (20 minutes) that are open for application.
A poster session will be organized.
The number of participants will be restricted to approximately 35.
Up to now the following lecturers have been invited to give
40' presentations:
H. STOLL (Stuttgart) B. HESS (Bonn)
L. VISSCHER (Groningen) E.J. BAERENDS (Amsterdam)
C. MARIAN (Bonn) M. KLOBUKOWSKI (Edmonton)
L. SEIJO (Madrid) U. WALHGREN (Stockholm)
C. TEICHTEIL (Toulouse) M. PELISSIER (Poitiers)
Those who are interested to participate should sent the preliminary
application form to:
Dr. J.L. HEULLY
IRSAMC
Laboratoire de Physique Quantique
UniversitE Paul Sabatier
118, route de Narbonne
31062 TOULOUSE CEDEX
FRANCE
FAX: (33) 61 55 60 65
Tel: (33) 61 55 68 33
E-mail: heully@pqthp2.ups-tlse.fr
The second announcement will be send in early 1994.
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PRELIMINARY APPLICATION FORM
-- I am interested in participating in the Workshop "Relativistic
Pseudopotentials", Toulouse, France, 7-9 May 1994.
NAME:____________________________________ TITLE: ________________
ADRESS: __________________________________________________________
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TEL: ______________________________________
FAX: ______________________________________
E-MAIL: ___________________________________
-- I am interested in giving
. a short presentation (20 minutes): yes no
TITLE: _________________________________________________________
_________________________________________________________
. a poster: yes no
TITLE: _________________________________________________________
_________________________________________________________
PLEASE RETURN BY DECEMBER 20, 1993.
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(2c)
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Workshop of the ESF Programme
"RELATIVISTIC EFFECT IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS:
Relativistic Studies of Parity Non-Conserving Processes in Atoms and Molecules"
Keble College, Oxford, England 7-10 April 1994
Organisers: A-M Martensson-Pendrill (Gothenburg, Sweden) and J. James (Oxford)
The purpose of the workshop is to bring together quantum chemists and
physicists in the study of parity non-conserving effects. In atomic
physics, this is now a relatively well established field of study.
However, some of the lowest upper limits for P and T violationg
properties have been established from experiments on TlF, and new
experiments on YbF are underway, and will be presented by Ed Hinds.
An important theme of the workshop would be the calculation of P and
T violating effects in diatomic molecules. We think that this would
be a very timely workshop since several of you quantum chemists are
now able to handle also rather heavy diatomic molecules. This workshop
may be an opportunity for you to get involved in applications of your
techniques to calculations relevant for fundamental physical problems.
In addition to presentations by the participants, we will organise a
poster session if there is interest, as well as a discussion session.
The number of participants will be restricted to approximately 25.
The workshop will be coordinated with that organised by Ian Grant,
following immediately after this one, possibly with a joint Saturday
evening meal and a Sunday morning session.
A second announcement will be sent in early 1994.
Up to now, the preliminary list of participants includes:
Experiment: Quantum Chemistry
Ed Hinds (Yale) Ken Dyall (NASA)
Parity Ian Grant (Oxford)
Iosif Khriplovich (Novosibirsk) Ajaya Mohanty (IBM, NY)
Mikhail Kozlov (S:t Petersburg) Gustavo Aucar (Odense)
Leonti Labzovsky (S:t Petersburg) Burkhard Fricke (Kassel)
Pat Sandars (Oxford) Juergen Hinze (Bielefeld)
Anatoli Titov (S:t Petersburg) Jan Hrusak (Berlin)
Uzi Kaldor (Tel Aviv)
Andrzej Sadlej (Lund)
Steve Wilson (Rutherford)
If you are interested in participating, please return the preliminary
application to
Ann-Marie Pendrill
Dept of Physics
Chalmers University of Technology and
University of Gothenburg
S-412 96 Goteborg
SWEDEN
f3aamp@fy.chalmers.se
fax: (46) 31 772 34 96
Tel: (46) 31 772 32 82
Hoping to see you in Oxford in April
Ann-Marie Pendrill and Jessica James
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PRELIMINARY APPLICATION FORM:
(Please use block letters !)
================================================================================
I am interested to participate in the Workshop
"RELATIVISTIC EFFECT IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS:
Relativisic Studies of Parity Non-Conserving Processes in Atoms and Molecules"
Oxford, England, 7-10 April 1994
NAME: TITLE:
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ADRESS:
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TEL:
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FAX:
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E-MAIL:
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I'm interested in giving a presentation (20 minutes):
(40 minutes):
presenting a poster :
Preliminary title:
PLEASE RETURN BY DECEMBER 31, 1993
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(2d)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Workshop of the ESF Programme
"RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS:
4-Component methods for atoms and molecules."
Oxford, UNITED KINGDOM, 9-12 April 1994
Chairman: I.P.Grant (Oxford)
Preliminary Programme:
This Workshop is limited to about twenty participants whose
research interests involve the development of ab initio
methods for the evaluation of relativistic effects in atoms and
molecules within the Dirac four-component formulation, and
will involve a mixture of review talks, shorter presentations
and discussion sessions. The meeting will focus on recent
developments in the treatment of relativistic and correlation
effects in atoms and molecules, quantum electrodynamic corrections
in atoms, and numerical methods for finding four-component solutions
of the Dirac equation. There will be no published proceedings from
the Workshop, but a scientific summary will be prepared and
circulated.
The preliminary list of invited speakers is:
E. Clementi (Italy) J-P. Desclaux (France)
K. Dyall (U.S.A) K. Faegri (Norway)
I. Grant (United Kingdom) A-M. Maartensson-Pendrill (Sweden)
W. Nieuwpoort (Netherlands) P. Pyykkoe (Finland)
The meeting follows a Workshop on "Parity non-conservation
in atoms and molecules", which is being organised by Ann-Marie
Maartensson-Pendrill. Both of these meetings will be held in Keble
College, Oxford, and accommodation will be provided by the
organisers. Partial reimbursement of travel costs will be made,
depending on the funds which remain from the ESF grant. If you would
like to participate, please send your completed preliminary application
form to:
Prof. I.P.Grant
Mathematical Institute
University of Oxford
24-28 St Gile's
Oxford OX1 3LB
Tel: 0865-273551
FAX: 0865-273583
electronic mail: ipg%maths.ox.ac.uk
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PRELIMINARY APPLICATION FORM:
(Please use block letters)
================================================================================
I am interested in participating in the Workshop
"RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS:
4-component methods for atoms and molecules"
Oxford, UNITED KINGDOM, 9-12 April 1994
NAME: TITLE:
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ADDRESS:
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TEL:
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FAX:
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E-MAIL:
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I'm interested in giving a presentation (20 minutes):
I'm interested in giving a presentation (40 minutes):
(Preliminary) title:
PLEASE RETURN BY DECEMBER 31, 1993
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(3) REHE newsletter
--- E D I T O R I A L
I want to establish now a regular schedule for the REHE newsletter.
This requires, however, that you send material for the following
subsections to my attention, hess@rs9.thch.uni-bonn.de
In the next year, the newsletter should 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 (#5) is scheduled for Beginning of February, 1994.
Please send your contributions until End of January 1994.
Please send material >by e/mail< that enables us to fill the
following topics in forthcoming newsletters
--- 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 also via E-mail to my attention.
(3a) [communicated by Jens Oddershede]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Magnetic properties and relativity
I have discussed the posibility with Pekka Pyykko of arranging what might be
called a study center on the importance/influence of relativity on magnetic
properties of molecules. I am mainly thinking of NMR parameters (shieldings
and coupling constants) but there are several other interesting posibilities.
What we had in mind was something like 1(2) week(s) sometime in 1994,
preferably outside normal teaching periods. Place is negotiable.
The list of subjects could include
1)How do relativity influence magnetic properties, numerically as well as
formally?
2)Can we treat relativistic effects as perturbations in connection with calc.
of magnetic properties? Often the answer is no, but it could be interesting
do find the cases/examples where it is possible.
3)effects of QED on magnetic properties
4)Effect of finite sized nucleus on magnetic properties.
I would like to solicit your opinion on such an endeavour, your interest in
contributing as well as suggestions for other subjects for such a study
center.
One of the problems will be to focus the attention on a particular subject
so that it might be possible to achieve something in the short time available.
Please let me know if you have any thoughts on the matter.
Jens Oddershede jod@dou.dk
================================================================================
(3b) [communicated by Ken Dyall]
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SPIN-FREE DIRAC HAMILTONIAN
Kenneth G. Dyall.
An exact separation of the spin-free and spin-dependent terms of the
Dirac-Coulomb-Breit Hamiltonian has been achieved by extracting the operator
sigma.p/2mc from the small component of the wave function and applying it to
the operators of the original Hamiltonian. The resultant operators contain
products of Pauli matrices that can be rearranged to give spin-free and
spin-dependent operators. These operators are related to the ones encountered
in the Breit-Pauli Hamiltonian, as well as some of higher order in alpha**2.
However, since the transformation of the original Dirac Hamiltonian is exact,
the new Hamiltonian can be used in variational calculations, with or without the
spin-dependent terms. The new small component functions have the same symmetry
properties as the large component. Use of only the spin-free terms of the new
Hamiltonian permits the same factorization over spin variables as in
nonrelativistic theory, and therefore all the post-SCF (self-consistent field)
machinery of nonrelativistic calculations can be applied, and at the same cost.
However, the single-particle functions are two-component orbitals having a large
and small component, and the SCF methods must be modified accordingly. The
number of two-electron integrals required for the Coulomb interaction is only
four times that of a nonrelativistic calculation, and the new integrals are
easily obtained as derivatives of Coulomb integrals. Addition of the spin-free
terms of the Breit interaction doubles the number of integrals. These are only
required at the SCF stage; at the integral transformation those corresponding
to negative energy states will be discarded in a no-pair calculation.
This work will be published in Journal of Chemical Physics in February 1994.
A postscript copy of the manuscript, compressed and uuencoded, is available
by email to dyall@pegasus.arc.nasa.gov.
================================================================================
(3c) [communicated by Reiner Dreizler]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Report: Collaboration Frankfurt/Main -- Cambridge, supported by a
travel grant to Dr. S. Keller. ------
Motivated by problems in high energy electron impact ionisation of
heavy metal targets we have begun the development of a fully relati-
vistic distorted wave Born code, including the full photon propagator,
and Dirac bound and continuum waves. As a first case we began the
consideration of the ionisation problem with Dirac plane waves in the
incident and final channels, ie zero distorting potentials in all
channels. The reason for this choice was that a closed form solution
exists and this acts as a very strong check on our calculation.
This work involved the development of general numerical integration
procedures based on the the accurate evaluation of integralswith
multiple spherical Bessel functions.
Once the code is operational we will study the electron ionisation of
the inner shell of heavy metal targets at relativistic impact energies;
in particular we will determine the influence of the large nuclear
charge and explore the role of spin dependent, ie purely relativistic,
effects. At the present time there is no agreement between the refined
experimental results of Nakel and his collaborators and the available
theoretical calculations. It is argued in Walters et al (ZPhys D23,353)
that the failure of the theory, to date, is almost certainly due to
the inadequate treatment of the influence of the nucleus, and the un-
justified neglect of spin flip terms. -------------------
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--- 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.
[no material for this subsection in the current newsletter]
--- P O S I T I O N S available
[no material for this section in the current newsletter]
--- P O S I T I O N S sought
[no material for this section in the current newsletter]
(3) ADDRESS LIST
This newsletter is mailed to all collegues presently in the REHE mailing
list and to the participants of the deHaan Euroconference.
No address list is distributed in this issue.
Please use the information communicated in newsletter #3. If you don't
have this newsletter, please ask hess@rs9.thch.uni-bonn.de for a copy.
The next address list will be provided in newsletter #5.
* * * * * * * * * * * * * * * * *
End of REHE Newsletter No. 4