1. The
7th Workshop on First-Principles Computational
Materials Physics
Jan. 29-31, 2007, Nation Sun Yat
Sen University
The aim of this conference is to
promote interaction and collaboration among local
physicists. The Program Committee would also like to
take this opportunity to hear about interests of the
community in order to plan future activities at the
Center. Like previous years, all participants
including PhD students and young postdocs, were
encouraged to give a talk in this workshop. The
workshop will cover the subjects related to our
program such as description of physics and
computational methods or report of results. The
scientific program consisted of four 40-50-minutes
lectures, eight 30-minute research reports and ten
20-minute talks by student.
2.
Mini-School on Time-Dependent Density Functional
Theory : Foundations and Applications
March 16-17,
2007, National Taiwan University
The
ground-state based nature of the conventional
Density Functional Theroy (DFT) method has
difficulties in tackling electronic excitations. An
alternative method which is comparatively simpler in
formalism, is the time-dependent (TD) DFT. TDDFT
has great success in describing excitations in
finite systems such as nanoclusters. Two of the
leading figures in the field, namely, Prof. Eberhard
K. U. Gross (Berlin Free Univ.) and Prof. Shih-I Chu
(Univ. of Kansas and National Taiwan Univ.), gave
five lectures on the foundations, recent new
developments, and applications of TDDFT.
3.
Mini-School on Tight Binding Simulation on
Nanomaterials
May 25-26,
2007, NCTS (south)
The ability
to perform reliable simulations of molecules and
solids systems with thousands of atoms has enormous
payoffs in many fields. Prof. C. W. Wang from Ames
Lab. (USDOE) gave four lectures to review the tight
binding theory, formulism and the development of
tight binding potentials for molecular simulation of
materials. Application of tight binding molecular
dynamics to the studies of nanoclusters, carbon
nanotubes, and surface-based nanostructures were
discussed.
4.
Spring school on First-Principles Computational
Materials Research – Introductory Level
April 21-22, 2007, National Center
for High-Performance Computing (Session 1)
May 5-6, 2007, National Center for
High-Performance Computing (Session 2)
The purpose
of this school is to offer an introduction to the
fundamentals of ab initio density functional
theory, of pseudopotentials, and large scale
calculations, as well as a practical hands-on
training for young students and non-specialists.
The response from both young students and
non-specialist researchers were very positive, there
were more than hundred participants in this spring
school.
5. Mini-school on Fast O(N) Electronic Structure Calculations
August 27-28, 2007, National Taiwan University
Ab initio density functional theory (DFT) with local density approximation (LDA) or generalized gradient approximation (GGA) has been applied to investigate many physical properties of a wide variety of solids with tremendous success in the past decades. Nevertheless, most electronic structure methods used so far to carry out the DFT calculations have suffered from the fundamental problem of the cubic-scaling, and hence are not applicable to large complex systems such as nano-materials and biomolecules. Therefore, there has been considerable effort in recent years to develop alternative fast linear-scaling (O(N)) electronic structure methods. The OpenMX code is one of the two freely available program packages in the world that implement the O(N) methods. In this mini-school, Professor Taisuke Ozaki from Japan Advanced Institute of Science and Technology (JAIST), the author of the OpenMX, will give three comprehesive lectures on both the theoretical foundations and practical aspects of the OpenMX code.
6.
Summer School on First-Principles Computational
Materials Research – Advanced Level
August 9-14,
2007, NCTS (south)
The purpose
of this school is to offer the audiences a deeper
understanding on the fundamentals of ab initio
density functional theory, of pseudopotentials, and
large scale calculations. Particular emphasis will
be laid on a thorough discussion of the problems
that can be solved directly with the basic code.
There were more than fifty participants in this
summer school.
7.
Asian Workshop on First-Principles Electronic
Structure Calculations
The 10th
Asian Workshop on First-Principles Electronic
Structure Calculations was held in Japan, Oct.
29-31, 2007. This is a big event in the Asian
community of ab initio research. This series of
workshop is initiated at 1998 by Prof. K. Terakura
of Japan and K. J. Chang of Korea, more than 100
scientists from the Asian countries such as China,
Hong Kong, Japan, Korea, India, Singapore, and
Taiwan, and also four to five leading experts from
Europe and USA participate in this workshop. The 4th
Asian Workshop was held in National Taiwan
University in 2001, the 7th Asian
Workshop was held in Tamkang University in 2004, and
the 11th Asian Workshop will be held in
National Sun Yat Sen University. Twenty members of
CMRFG participate the 10th Asian Workshop
this year.
8.
OpenMx Study Group Meeting
It is well
known that the computing time of currently popular
electronic structure methods based on Density
Functional Theroy scale like N2-3, with N
being the number of atoms in the simulation cell.
In the last few years, much effort has been devoted
to overcome this problem, and a number of methods
have been developed with “ order – N “ [O(N)]
scaling, i.e., whose computational cost scales only
linearly with the number of atoms. One of the
successful order N ab initio computing code
is OpenMx ( Open source package for Material
eXplorer ) developed by Dr. Taisuke Ozaki from
National Institute of Advanced Industrial Science
and Technology in Japan. In order to familiar with
the principles used in the program and how they are
implemented so that the program can be properly
applied to the systems we want to study, several
study group meeting on OpenMx was organized by T. C.
Leung (CCU) and held in NCTS (south).
1. OpenMx
Study Group Meeting(local) on April 19, 2007
2. OpenMx
Study Group Meetin(local) on April 26, 2007
3. OpenMx
Study Group Meeting on April 28, 2007
4. OpenMx
Study Group Meeting(local) on June 6, 2007
5. OpenMx
Study Group Meeting(local) on June 13, 2007
6. OpenMx
Study Group Meeting on June 22, 2007
7. OpenMx
Study Group Meeting on July30-August 1, 2007
8. OpenMx
Study Group Meeting on August 13, 2007
9. OpenMx
Study Group Meeting(local) on Oct.5, 2007
10. OpenMx
Study Group Meeting on Nov. 2, 2007
9.
Excited State Study Group Meeting
The
conventional DFT method fails to give accurate
excitation properties, e.g., band gaps, excitonic
binding energies, of solids. The GW method has been
successfully used to predict electronic properties
of a variety of different systems, ranging from bulk
materials to surfaces, nanotubes, and molecules,
whereas the linear optical response is routinely
studied by solving the Bethe-Salpeter Equation (BSE)
with comparable success. ABINIT is a package whose
main program allows one to study the excited states
using the GW approximation. On the other hand, the
EXC is an
exciton code which uses the output of ABINIT to
calculate the dielectric and optical properties for
a large variety of systems by solving the
Bethe-Salpeter equation. In order
to familiar with the principles used in the program
and how they are implemented so that the program can
be properly applied to the systems we want to study,
Exited State Study Group Meeting was organized by G.
Y. Guo (NTU) and held in NTU.
1. Excited
State Study Group Meeting on August 6, 2007
2. Excited
State Study Group Meeting on Oct. 12, 2007
3. Excited
State Study Group Meeting on Nov. 9, 2007
