***************************************************************
**** ****
**** ESF Programme ****
**** ****
**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
**** ****
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Newsletter No. 12 (13. April 1995)
______________________________________________________________
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. 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@rs9.thch.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 (#13) is scheduled for Beginning of June 1995.
| Please send your contributions until end of May 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 D. Kolb]
Dear Dr. Hess,
enclosed please find a brief report on the workshop "multiscale phenome-
na" Feb 19-24, 1995 and a subsequent research stay at the Hebrew Univer-
sity,Israel I had been able to attend thanks to support by the REHE pro-
ject. The subject "multiscale phenomena" is a rather new mathematical
discipline that developed during the last 25 years and is more a strate-
gy than a special mathematical algorithm. Of course in a particular case
this finallly leads to specific formulas to be processed for the solu-
tion of a given problem.
All multiscale (MSC) solutions require a work strictly linear in the gi-
ven information e.g. by all non- zero matrix elements in the matrix eq.
evolving after discretization of a (continuous) differential- (integral)
equation. Or if the discretization is not too strongly non- orthogonal
it may be sufficient to consider only matrix elements with absolute va-
lues above a certain threshold (relevant information only). But multi-
scale may also be considered in a more general abstract algebraic sense
(e.g. algebraic multi-grid).
The basic ideas came from grid-point discretizations of differential
equations: for a given grid-point one may consider nearest, next nearest
etc. neighbors. Usually scales in multiples of powers of 2 proved to be
optimal. Alltogether one finds many similarities to the fast Fourier
transform idea, but one need not pick up the 2Log(n) (n being the number
of points) multiplication factor for the amount of work required. All
these 2**k- scales define coarsening levels, an iterative defect correc-
tion connects the levels up (restriction) and down (prolongation plus
smoothing). Prolongation plus smoothing are the time consuming (number
of operations is matrix multiplication with a vector) and least accurate
operations; efford is still going into improvements of this part of the
multiscale solution in order to decrease the number of multiscale sweeps
needed to reach a certain wanted accuracy level. However for FMG (full
multi-grid) in lowest order (linear in finite element (FEM) approaches,
quadratic in finite Difference (FD) discretizations) this factor of the
number of sweeps is already around one and no significant further impro-
vement is possible. As there exists a mathematical proof that for a gi-
ven number of unknowns the best possible solution will require a work
linear in this number with multiplication factors around one, the MSC
methods reached this limit and there can not be a possibly more effici-
ent solution method. So room for improvement is only left concerning the
order of approximation, the kind of discretizations (functional spaces)
and general analytical manipulations to improve the approximation possi-
bilities. Indeed for higher order approximations factors of 10 and more
for the number of required MSC sweeps may be picked up.
Another characteristicum of multiscale solutions is that the digits be-
yond the significant ones (e.g. in FMG given by the basic discretiza-
tion) have correlation length one i.e they exhibit mainly a white noise
behavior. This is distinctly different from what could be obtained in
higher order FEM or FD with B-splines where error correlation lengths
much larger than one are possible. If one wants to recover this property
up to a certain number of digits beyond the significant ones, this can
be done by considerably more multiscale sweeps.
This noisy behavior of MSC solutions is usually prohibitive for higher
order differentiation except on a regular grid where no strong error en-
hancement occurs. MSC- strategies have also been used with great succes
for non- linear optimization: the interactive mixture of scales allows
remarkably safe minimization even in cases with very many side minima.
Very impressive also the efficiency and stability of the MSC solution of
non-linear fix-point problems (e.g. Hartree-Fock, classical hydrodyna-
mics, etc.): in contrast to the traditional SCF iterations which require
the solution of a linear eigenvalue equation system at every SCF step
one is ready as fast as in a linear problem, basically by one MSC sweep
on the finest level. And the MSC iteration tends to be much more stable,
too.
MSC methods have not been detected by many theoreticians yet; but the
field of potential applications seems unlimited, their efficiency compe-
tes even in very special cases where highly efficient other solutions
are available. MSC methods may also be used for non-linear limiting pro-
cesses which then lead to bifurcation, solitons, chaos and attractors,
etc. Thus known non- linear solutions of the spin Ising model or the NA-
vier- Stokes equations could be found by the MSC methods. It has been
suggested to use this technique for the derivation of macroscopic equa-
tions which then contain all the macroscopic physics properly coupled to
microscopic processes. In favourable cases this MSC transition may be
performed analytically leading to new types of equations for macroscopic
structure and dynamical functions. Even though only recently successful
these aspects of MSC methods are certainly very exciting.
The workshop was organized by one of the leading experts in this field,
Prof A. Brandt, Dept. of Applied Mathematics and Computer Science, The
Weizmann Institute of Science, Rehovot, 76100, Israel.
German applied mathematicians take a good share in these developements.
Especially lets mention the interesting work of Zenger et al. to princi-
pally overcome the dimensionality problem (e.g. in many body approaches)
the amount of work just being n*d*2Log(d) (n=number of points in one
dimension, d=dimension=3*m, m=number of particles). It is only the e-e
cusp which prevents at present this ingenious method to be applied to
the full and accurate numerical solution of the many body Schroedinger
eq., because by the e-e cusp one violates the important differentiation
properties of the wave-functions needed to apply the method of Zenger.
If one views a major challenge of theory as to solve relativistic and
non-relativistic electronic many body differential equations then these
new mathematical techniques are particularily interesting. But they may
also gain increasing importance to derive new physical equations from
more fundamental theories (e.g. field theories) and should be considered
a tool on the same footing as traditional perturbative or non- perturba-
tive many-body methods.
D. Kolb.
================================================================================
--- 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
Klaus Capelle, E.K.U. Gross
Relativistic Theory of Superconductivity
accepted for publication by Physics Letters A
================================================================================
--- 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.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by K. Dyall]
Course on "Relativistic Quantum Chemistry" : June 6-9, 1995
-----------------------------------------------------------
An intensive course designed as an introduction to relativistic quantum
chemistry will be given by Dr. Ken Dyall at the University of Odense,
Denmark, from Tuesday 6th June to Friday 9th June. The course is open
to anyone but is aimed primarily at graduate students and postdoctoral
researchers. Basic understanding of nonrelativstic quantum chemistry
is assumed. The emphasis will be on four-component methods but will
include a discussion of one- and two-component methods.
Those interested should contact any of the organizers, listed below, for
more information. There will be no fee for the course, but participants
are expected to pay for their own travel, accommodation and meals.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by R. Dreizler, already published as quick communication]
****** Towards density functional theory of relativistic systems ***
*********************************************************************
Time: Saturday, May 27 - Sunday, May 28, 1995
Arrival: Afternoon to evening of Friday, May 26
Location: Internationales Jugendforum Bonn
Gaestehaus im CJD
Graurheindorferstr. 149
53117 Bonn
**********************************************************************
Topics and discussion leaders:
1. Basic structure and theorems of density functional theory
(E.K.U. Gross, Wuerzburg)
2. Local density approximation: Functionals and applications
(R. Jones, Juelich; W.H.E. Schwarz, Siegen)
3. Extensions of LDA
(J.A. Alonso, Valladolid)
4. Relativistic density functional theory
(E. Engel and R.M. Dreizler, Frankfurt)
Aims and Structure:
The aim of the workshop proposed is a status report on density
functional theory of relativistic systems (functionals, applications),
in contrast to the corresponding development in the nonrelativistic
domain. The first session addresses the foundation of the theory,
that is basic theorems and the structure of the theory that emerges,
for both relativistic and nonrelativistic systems. The second session
is devoted to an analysis of the local density approximation for
nonrelativistic systems and an overview of its application for the
calculation of the structure of atoms, molecules, atomic clusters
and solids. Extensions of the local density approximation under the
heading gradient expansions and nonlocal density functionals for
nonrelativistic systems are summarized in the third session. Finally
in the last session, the status of density functional theory of
relativistic many particle systems will be outlined.
Each session or subsession will be opened by a contribution of the
discussion leader (duration 3/4 to 1 hour). Participants are
encouraged to submit proposals for brief contributions to the
discussion period. If it appears necessary, the discussion leaders
will give a brief summary of the discussion session.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
The cost for full board will be about DM 300 for the duration
of the workshop. Funding can be provided on application for
selected participants. The deadline for applications (in-
cluding a request for funding or not) is
**** April 15. 1995 ****
Please send applications to
* Reiner M. Dreizler
* Institut fuer Theoretische Physik
* Universitaet
* Robert Mayer Str. 8-10
* D60054 FRANKFURT
or via email at
* uf54@ddagsi3.bitnet
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Colloquium of the German Science Foundation Schwerpunkt in
Relativistic Effects in Heavy-Element Chemistry and Physics
organised by Bernd Hess on May 29-30
location:
Internationales Jugendforum Bonn
Gaestehaus im CJD
Graurheindorferstr. 149
53117 Bonn
Speakers and titles of lectures:
L Fritsche (Clausthal-Zellerfeld)
--- Gibt es das relativistische Fermi-Loch?
J Braun (Osnabr\"uck)
--- Relativistische Effekte in der inversen Photoemission schwerer Elemente
F Faisal (Bielefeld)
--- Atomare Wechselwirkungen in intensiven Laserfeldern
W Greiner (Frankfurt)
--- Elektronen in starken Feldern
G Soff (Dresden)
--- Relativistische Effekte und QED-Korrekturen in schweren und superschweren
atomaren Systemen
B Thaller (Graz)
--- New aspects in the theory of relativistic corrections for
bound state energies
J Ladik (Erlangen)
--- Verallgemeinerte relativistische Hartree-Fock-Gleichungen
R J Buenker (Wuppertal)
--- Berechnung von Potentialkurven und Intensit\"aten in Spektren schwerer
Molek\"ule & mittels einer Spin-Bahn CI Methode und relativistischen
Rumpfpotentialen
E Ottschofski (Bochum)
--- Berechnung relativistischer Korrekturen zur Energie von Atomen mit
Hilfe der Direkten St\"orungstheorie und der $r_{12}$-Methode
B Fricke (Kassel)
--- Dirac-Fock-Slater-Molek\"ulrechnungen mit sehr schweren Atomen
G Fehrenbach (M\"unchen)
--- Anwendungen der zeitabh\"angigen DF-Theorie f\"ur Festk\"orper
J Banhart (Bremen)
--- Spontane galvanomagnetische Effekte in ungeordneten Legierungen
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by I.P. Grant]
EUROPEAN RESEARCH CONFERENCES RESEARCH CONFERENCE ON
RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY AND PHYSICS
RELATIVISTIC QUANTUM THEORY OF MANY-ELECTRON SYSTEMS
Conference centre ``Il Ciocco'', Castelvecchio Pascoli, Italy
Thursday 30 March -- Tuesday 4 April 1995
Chairman's Report on the Scientific Programme
The conference attracted some 89 participants (28 under the age of 35),
of whom 63 were from EU countries, 14 from Eastern Europe (including 6
from Poland), 2 from Israel, 8 from USA, Canada and Mexico and 1 each from
Australia and New Zealand. The programme consisted of 30 lectures and a final
discussion. About 40 posters were displayed in the conference room
throughout the meeting.
This was the second Euroconference organized in connection with the
REHE Scientific Programme. The first, at De Haan, Belgium, in June
1993 focussed on approximate relativistic calculations using effective
core potentials and pseudo-potentials. The Steering Committee approved
the present conference at its May 1994 meeting in Toulouse, specifying
that it should focus on
Four-component methods and codes.
Applications of four-component methods and codes to atomic and
molecular physics.
Comparison with results from pseudo-potential and other approximate schemes.
It was also agreed that there should be some lectures of an
introductory character aimed at those coming new to the field. The
programme committee invited five such lectures from
M. Dolg (Stuttgart): Relativistic quantum Chemistry -- an overview
I. P. Grant (Oxford): Relativistic basis sets for atoms and molecules.
K. F\ae gri (Oslo): Problems and techniques of finite basis molecular
4-component calculations.
C. F. Fischer (Nashville): Large-scale relativistic calculations of some
atomic properties.
P. Pyykko (Helsinki): Relativistic effects on molecular properties:
Recent results.
Each introductory lecture (60 minutes including discussion) was
followed by a number of shorter invited lectures (40 minutes including
discussion) of a more specialized character. This format worked
successfully, and the material was both scientifically exciting and
well presented. Many of the lecturers also contributed to the lively
display of posters.
There has been impressive progress in this field in the last year or
so. Several speakers displayed the results of successful
calculations with approximate relativistic methods that showed that
the nature of the interaction of relativity with correlation effects
is now beginning to be resolved in a systematic way. Progress on the
fundamentals of four-component and approximate methods has been rapid,
generating confidence that current developments are supported by well-founded
theory. Good prospects exist for reducing the cost of four-component
calculations dramatically. There was general agreement that ESF
support of the REHE Scientific Programme, with its workshops, visits
and Euroconferences, has had a highly beneficial effect on progress in this
field. The concluding session revealed that the majority of
participants had found the conference most valuable and stressed the
importance of the next two years of the Scientific Programme. Some
parameters to be adopted for the assessment of code validation and
performance were agreed.
Relativistic {\em ab initio} calculations are therefore flourishing.
Four-component methods are mostly being exploited at the multiconfiguration
self-consistent field level, although some coupled-cluster
calculations of relativistic correlation effects were reported at the
conference. The number of such calculations can be expected to
increase as techniques develop in the next few years, and progress
will continue to depend on links developed by the REHE programme.
I. P. Grant (Chairman)
K. F\ae gri (Co-chairmen)
H. M. Quiney ((programme Committee member)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- 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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Ken Dyall]
Dr. Ken Dyall (Thermosciences Institute, NASA Ames Research Center)
would like to spend at least three months next summer in Europe working
on four-component relativistic molecular code, and is seeking support
from a laboratory which is interested in hosting him, including funding
to cover both travel expenses and salary. His email address is
dyall@pegasus.arc.nasa.gov, and would be happy to hear from anyone
interested.
================================================================================
--- G O S S I P
News about people visiting foreign laboratories, which could eventually
faciliate invitations by a nearby lab.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Prof. Rutkowski, Olsztyn, Poland, will visit Siegen, Germany, from
middle of May to end of June, 1995, and work there on
degenerate direct relativistic perturbation theory and effective Hamiltonians.
================================================================================
--- ADDRESS LIST
The REHE address list comprises 143 scientists as of April 13, 1995; the
next address list will be provided with newsletter no. 13
In order to join the REHE mailing list, please complete the form below
and send it back per e-mail to hess@rs9.thch.uni-bonn.de
>>> PLEASE include TEL, FAX, E-MAIL <<<
=================================================================
I am interested in receiving the REHE newsletter
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End of REHE Newsletter No. 12