NA Digest Sunday, August 13, 2000 Volume 00 : Issue 33

Today's Editor:
Cleve Moler
The MathWorks, Inc.

Submissions for NA Digest:

Mail to

Information about NA-NET:

Mail to

URL for the World Wide Web:

From: Osman Yasar <>
Date: Wed, 9 Aug 2000 23:25:42 -0400
Subject: Computational Science Course on the Web

Please be informed that I will be offering an online course next Fall.
This is an introductory course in computational science for entering
undergraduate (and perhaps even graduate) students. Would any of your
students have any interest in taking part in this? This course is
offered via SUNY Learning Network and more information is available at


Osman Yasar
Professor and Chair
Department of Computational Science
State University of New York - Brockport


From: Ben Jesson <>
Date: Wed, 9 Aug 2000 14:12:42 +0100 (BST)
Subject: European SGI/Cray MPP Workshop

Sixth European SGI/Cray MPP Workshop
Manchester, UK
7th-8th September 2000

This two-day workshop is aimed at application developers and end users
of massively-parallel computer systems such as the Cray T3E and Origin
2000, and will feature papers on subjects such as parallel
programming, performance optimisation, parallel numerical algorithms
and a number of computational science applications. Key-note
presentations on the future of high-performance computer systems will
be given by Silicon Graphics Inc. and Cray Inc. Please note that there
is no registration fee for the workshop. For full details, including
the workshop programme and registration information, please see:


From: Esmond G Ng <>
Date: Wed, 09 Aug 2000 14:32:22 -0700
Subject: Conference on Preconditioning

Preconditioning 2001 - Preliminary Announcement

The 2001 International Conference on Preconditioning Techniques for
Large Sparse Matrix Problems will be held Sunday, April 29th through
Tuesday, May 1st, 2001, at the Granlibakken Resort and Conference
Center in Tahoe City, California.

The conference chairs are

Esmond G. Ng, Lawrence Berkeley National Laboratory
Wei-Pai Tang, University of Waterloo, Canada

The program committee includes

Steven Ashby, Lawrence Livermore National Laboratory
Owe Axelsson, Katholieke Universiteit Nijmegen, Netherlands
Tony Chan, University of California, Los Angeles
Iain Duff, Rutherford Appleton Laboratory, UK
Howard Elman, University of Maryland
Gene Golub, Stanford University
David Keyes, The Old Dominion University
Daniel Pierce, The Boeing Company
Henk van der Vorst, Utrecht University, Netherlands

Preconditioning 2001 focuses on preconditioning techniques for solving
various matrix problems, particularly those that are relevant to
large-scale scientific and industrial applications.

There will be both invited talks as well as contributed talks. A call
for contributed papers is forthcoming.

For further information, please send email to


From: Jacquie Bauwens <>
Date: Tue, 08 Aug 2000 09:26:50 -0700
Subject: Faculty Positions at UCLA


We invite applications for a variety of regular and temporary junior
faculty teaching positions in Pure & Applied Mathematics, VIGRE and in our
Program in Computing (PIC). Exceptional promise in research and teaching
is required.

E.R. Hedrick Assistant Professorships in Core Mathematics.

Assistant Professorships in Computational & Applied Mathematics (CAM).

Adjunct Assistant Professorships.

VIGRE Assistant Professorships.

Lectureship in the Program in Computing (PIC)
(An M.S. in Computer Science or equivalent degree is preferred).

Positions are subject to availability of resources and administrative approval.
Preference will be given to applications completed by January 8, 2001..
Detailed information available at or
write to Staff Search, UCLA, Department of Mathematics, Los Angeles, CA
90095-1555. Email: UCLA is an equal
opportunity/affirmative action employer.


From: Aslak Tveito <>
Date: Thu, 10 Aug 2000 13:02:29 +0200
Subject: Postdoctoral Position at University of Oslo

Postdoctoral position at the University of Oslo, Department of Informatics

The Scientific software group at the Department of Informatics has been
awarded funding for a two-year post-doc position. Applicants should
have completed, or be close to completing, a Ph.D. in scientific
computing, preferably within the field of computations based on partial
differential equations. Good programming skills and knowledge of
numerical methods are expected.

The activity of the group is presented at
For the post-doc project, we will focus on partial differential equations
arising in mathematical models for ultrasound applications. In medical
ultrasound imaging, the propagation of ultrasound energy is governed by
the linear and non-linear acoustic wave equation. In real-life imaging,
the medium is assumed to be homogenous, but in practice the velocity of
sound will vary. The purpose of this project is to establish a simulator
for wave propagation in human tissue in order to study problems like wave
propagation in lesions in the breast, and in general the effect of phase
aberrations on ultrasound images.

Candidates are encouraged to send an application including a CV and a
list of publications to:

Professor Aslak Tveito
Department of Informatics
The University of Oslo
P.O.Box 1080 Blindern
N-0316 Oslo


From: A. R. Champneys <>
Date: Thu, 10 Aug 2000 14:15:45 +0100 (BST)
Subject: Postdoctoral Position at Bristol/Loughborough

2 year postdoc position at Bristol/Loughborough (UK)

Dr Alan Champneys (Dept of Engineering Mathematics, University of
Bristol) and Dr Vassilis Rothos (School of Mathematical Sciences,
University of Loughborough) are looking for a 2 year research assistant
to start as soon as possible, definitely by 1st Jan 2000.

The project is entitled

``A global approach to understanding localised structures
in nonlinear dispersive wave systems''

and will encompass a mixture of techniques from computational
mathematics/numerical analysis, dynamical systems and nonlinear waves.
A candidate holding (or just about to obtain) a PhD with expertise in
at least one, preferably two of these areas. The project is funded by
EPSRC. The grant also has money for visits from several experts in
this field to the UK with the aim of setting up international

The RA will be expected to divide his time between Loughborough and
Bristol with the specifics to be be decided by mutual arrangement.
Funding is available for a starting salary to point 8 on the UK
Research Assistant scale (18915 pounds per annum).

Further details are available on the web page

Informal enquiries are welcome to or

Hardcopy further details and an application form may be obtained by
phoning 0117 954 6947 or
minicom 0117 928 8894 or
stating postal address only and quoting reference 6715

The completed application form together with a CV which includes the
name and address of 3 referees, should be sent to:
The Personnel Office
Senate House
University of Bristol
Bristol BS8 1TH
Again quoting reference 6715.



From: Gabriel Gatica <>
Date: Wed, 09 Aug 2000 16:04:30 -0400
Subject: Postdoctoral Position at University of Concepcion, Chile


The Department of Mathematical Engineering of the University of Concepcion
invites applications for 1 postdoctoral position in Mathematics. This is a
6 months-position starting not later than October 1, 2000, renewable for
additional 6 months. The research area must be one of the following:
Optimization, Partial Differential Equations, and Numerical Analysis.

The applicants must have a Ph. D. degree obtained during the last five years.
They must provide CV, statement of purpose, degree certificate and two
confidential letters of recommendation.

For more information write to Mrs. Cecilia Leiva at

Application Deadline: August 31, 2000.

Send application to:

Departamento de Ingenieria Matematica
Facultad de Ciencias Fisicas y Matematicas
Universidad de Concepcion
Casilla 160-C

Tel: 56-41-204526
Fax: 56-41-522055


From: Erricos John Kontoghiorghes <>
Date: Sat, 12 Aug 2000 13:48:09 +0100
Subject: Research Assistantships in Neuchatel and Zurich

Ph.D. Research Opportunity in

Applications are invited for a Ph.D. studentships (research
assistantship) in the Department of Computer Science, University of
Neuchatel and ETHZ, Switzerland.

The project aims to extend recent research in the development of
parallel algorithms and efficient numerical tools for solving
large-scale econometric estimation problems. The various aspects of
the research include:

o Development of numerically efficient methods for solving
econometric estimation problems.

o The computational efficient solution of the various matrix
problems arising in the estimation methods.

o Parallelization of the algorithms.

Research is expected to be pursued in the three areas listed above.
The weight of research carried out into each topic will depend on the
skills of the researcher(s).

Applicants should be able to demonstrate good knowledge in two of the
following: Parallel Computing, Numerical Linear Algebra, and
Econometrics & Statistics (Linear Models). The working language will
be English.

Requests for further details and application in the form of CV (plain
text sent by e-mail - NO word docs, postscript or pdf) should be
directed to:

Erricos J. Kontoghiorghes <>


From: Elsevier <>
Date: Sat, 5 Aug 2000 07:54:31 +0100 (BST)
Subject: Contents, Computer Physics Communications

Journal: Computer Physics Communications
ISSN : 0010-4655
Volume : 128
Issue : 1-2
Date : 09-Jun-2000

Visit the journal at

pp xi-xii

pp 1-45
New algebraic formulation of density functional calculation
S. Ismail-Beigi, T.A. Arias

pp 46-54
Fully coupled six-dimensional calculations of rovibrational eigenstates of
floppy four-atom molecules
Z. Bacic

pp 55-66
Multithreaded shared memory parallel implementation of the electronic
structure code GAMESS
B. Bolding, K. Baldridge

pp 67-92
Linear-scaling parallel algorithms for the first principles treatment of
S.C. Watson, E.A. Carter

pp 93-107
A general parallel sparse-blocked matrix multiply for linear scaling SCF
M. Challacombe

pp 108-117
Parallel tight-binding molecular dynamics simulations on symmetric
multi-processing platforms
L. Colombo, M. Rosati

pp 118-127
Parallel computations of molecular dynamics trajectories using the
stochastic path approach
V. Zaloj, R. Elber

pp 128-138
Parallel spin-orbit coupled configuration interaction
J.L. Tilson, W.C. Ermler, R.M. Pitzer

pp 139-169
SCELib: A parallel computational library of molecular properties in the
single center approach
N. Sanna, F.A. Gianturco

pp 170-177
Parallelization of SCF calculations within Q-Chem
T.R. Furlani, J. Kong, P.M.W. Gill

pp 178-189
Parallel strategies for four-atom quantum dynamics calculations
E.M. Goldfield

pp 190-200
The Distributed Data Interface in GAMESS
G.D. Fletcher, M.W. Schmidt, B.M. Bode, M.S. Gordon

pp 201-209
Random walk beyond Hartree-Fock
J.E. Gubernatis, M. Guerrero^1

pp 210-218
Parallel molecular dynamics simulations of alkane/hydroxylated @a -aluminum
oxide interfaces
S. Roy, R.Y. Jin, V. Chaudhary, W.L. Hase

pp 219-237
Parallel atomistic simulations
G.S. Heffelfinger

pp 238-244
Multi-threading: A new dimension to massively parallel scientific computation
I.M.B. Nielsen, C.L. Janssen

pp 245-259
Multiresolution algorithms for massively parallel molecular dynamics
simulations of nanostructured materials
R.K. Kalia, T.J. Campbell, A. Chatterjee, A. Nakano, P. Vashishta, S. Ogata

pp 260-283
High performance computational chemistry: An overview of NWChem a
distributed parallel application
R.A. Kendall, E. Apra, D.E. Bernholdt, E.J. Bylaska^1, M. Dupuis^1, G.I.
Fann^1, R.J. Harrison^1, J. Ju, J.A. Nichols^1, J. Nieplocha^2, T.P.
Straatsma^1, T.L. Windus^1, A.T. Wong

pp 284-294
Parallel aspects of quantum molecular dynamics simulations of liquids
F. Hedman, A. Laaksonen

pp 295-314
Computational granularity and parallel models to scale up reactive
scattering calculations
A. Lagana, S. Crocchianti, A. Bolloni, V. Piermarini, R. Baraglia, R.
Ferrini, D. Laforenza

pp 315-325
Parallel implementation of a pseudo-spectral calculation of molecular
energy levels: Application to the water dimer (H "2 O) "2
P. Eggert, A. Viel, C. Leforestier

pp 326-332
Metacomputing, an emerging technology?
H.P. Luthi

pp 333-376
Exploiting multiple levels of parallelism in Molecular Dynamics based
calculations via modern techniques and software paradigms on distributed
memory computers
M.E. Tuckerman, D.A. Yarne, S.O. Samuelson, A.L. Hughes, G.J. Martyna

pp 377-385
NWChem: Exploiting parallelism in molecular simulations
T.P. Straatsma, M. Philippopoulos, J.A. McCammon

pp 386-398
Parallel computational studies of electron-molecule collisions
C. Winstead, V. McKoy

pp 399-411
Efficient parallel algorithms in global optimization of potential energy
functions for peptides, proteins, and crystals
J. Lee, J.x. Pillardy, C. Czaplewski, Y. Arnautova, D.R. Ripoll, A. Liwo,
K.D. Gibson, R.J. Wawak, H.A. Scheraga

pp 412-433
Parallel calculations of molecular properties
D. Jonsson, K. Ruud, P.R. Taylor

pp 434-445
Bound and quasi-bound rotation-vibrational states using massively parallel
H.Y. Mussa, J. Tennyson

pp 446-464
Parallel Fourier Path-Integral Monte Carlo calculations of absolute free
energies and chemical equilibria
J. Srinivasan, Y.L. Volobuev, S.L. Mielke, D.G. Truhlar

pp 465-476
An MIMD strategy for quantum mechanical reactive scattering calculations
Y.L. Volobuev, D.G. Truhlar

pp 477-491
Parallel molecular dynamics simulations for short-ranged many-body
C.F. Cornwell, L.T. Wille

pp 492-495
Dynasol: A visual quantum dynamics package
T. Peng, D.H. Zhang, D.-Y. Wang, Y.-M. Li, J.Z.H. Zhang

pp 496-515
A parallel Full-CI algorithm
R. Ansaloni, G.L. Bendazzoli, S. Evangelisti, E. Rossi

pp 516-526
Stabilization methods for quantum mechanical resonance states of four-body
Y.L. Volobuev, D.G. Truhlar

pp 527-530


End of NA Digest