MCC Outreach

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MCC Outreach

• Schools funded by MCC expired NSF education
  grant.
• European Travel Program funded by MCC
• Support for workshops

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Summer School on Tools for Multiple Length and
Time Scale Simulations
Education and Outreach (2001) We introduced and
developed the concepts and tools for simulating
atomic, molecular, and bulk systems to predict
experimental properties of materials. We also
developed knowledge of necessary theoretical and
high-performance computing skills, as well as
meaningful applications through experience. Our
two-week Summer School on Tools for Multiple
Length and Time Scales by D. Ceperley, D.D.
Johnson, R.M. Martin, T. Martinez, E. de Sturler
at Illinois and N. Bernstein (NRL), T. Germann
(LANL), J. Kim (Ohio State), J. Jensen (Iowa) B.
Tuttle (Penn State-Behrend) covered numerical and
computational techniques to model materials from
first-principles via learning by doing. Over 67
students, post-docs and faculty came from
worldwide to defect and diffuse material,
accelerate and extend time, couple atomic and
continuum scales, and handle bigger systems sizes
using high-performance computing. Lectures were
followed by afternoon computer laboratories.
What properties arise from cracks or interfaces?
Participants simulate atomic-scale effects using
Molecular Dynamic (based on empirical or quantum
potentials) and continuum methods (e.g.,
finite-elements) determining properties and
responses (and their origins).
Web-published lectures, notes, and labs from
contributing lecturers may be found at
http//www.mcc.uiuc.edu
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Summer School on Simulation of Electron Devices
and MEMS
Education and Outreach (2002) Electron devices
and Micro-Electro-Mechanical Systems (MEMS), i.e.
micro-machines, are ubiquitous in computers and
nano-technology devices, such as bio-sensors.
Modeling devices for design purposes require
theoretical and computational skills and
meaningful applications achieved with
experience. Our two-week Summer School on
Simulations of electron devices and MEMS
(organized by Umberto Ravaioli and Narayan Aluru
at Illinois and others) taught the background and
provided software to model MEMS via learning by
doing. About 70 participants came to Illinois to
conduct electrons through carbon nanotubes and
nano-transistors, move electrons through
molecular resistors, Morning lectures were
followed by afternoons devoted to learning by
doing in computer laboratories humming with
device software.
Visualizing Results Potential change across
interface in nano-transistor (from lectures of
Lundstrom, Purdue).
Teamwork From left, Post-Docs Andrei Golosov and
Laurie Calvet (Harvard) and Mattias Hjort
(Arizona) work with nanoMOS software. (See others
on web.)
Web-published lectures, notes, and labs from
contributing lecturers may be found at
http//www.mcc.uiuc.edu
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Summer School on Theoretical and Computation
Biophysics

• Education and Outreach (2003)
• Medical and biological sciences require modeling
  to understand life processes and measured data.
  Modeling molecular processes of biological cells
  is a craft and an art. Although theoretical and
  computational skills can be learned by training,
  meaningful applications is achieved only with
  experience.
• Our two-week Summer School on Theoretical and
  Computational Biophysics (organized by Klaus
  Schulten with eight other lecturers) taught the
  craft and art of modeling via learning by doing.
  Ninety-three participants came to Illinois to
• stretch proteins
• pull water through molecular channels
• mine genomic data
• build their own computer cluster, and
• study a favorite biomolecule.
• After morning lectures, afternoons were devoted
  to learning by doing, in laboratories humming
  with computational biology software, supported by
  300 pages of tutorials.
• Web-published lectures (including audio), notes,
  and labs, from contributing Lecturers may be
  found at www.mcc.uiuc.edu.
• Co-support obtained from NIH by K. Schulten

Learning by doing Participants simulate the
thermodynamic structure and properties of
proteins and bio-molecules (picture from K.
Schulten).
Diverse participants The two-week school was
attended by 71 US-based and 22 international
participants. There were 25 women and 68 men from
66 institutions, comprising 66 graduate students,
13 post-docs, seven faculty, and one
undergraduate student.
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Summer School on Introduction to Computational
Nanotechnology (2003) Umberto Ravaioli (MCC-UIUC)
Objectives Education and outreach to the
computational materials community. Approach
Computational applications in nanotechnology
requires working knowledge of interdisciplinary
approaches, involving physics, chemistry,
engineering, and computer science. The two-week
Summer School on Introduction to Computational
Nano-technology (organized by Umberto Ravaioli
with eleven other lecturers) provided theoretical
instruction and practical computational
experience on a range of topics, including
density functional theory and band structure
calculations, numerical methods, carbon
nanotubes, nanoelectronic and molecular devices,
transport with non-equilibrium Greens functions,
nanofluidics and Nano-Electro-Mechanical Systems,
and charge transport in ionic channels. After
morning lectures, afternoons were devoted to
computational laboratories, working on a variety
of problems and approaches. Several computer
sessions were based on software residing of the
nanoHUB portal of the NSF Network for
Computational Nanotechnology (NCN) at
www.nanohub.org. Web-published lectures
(including audio), notes, and labs, from
contributing Lecturers will be posted at MCC
website. Co-support obtained from NSF NCN by U.
Ravaioli and CRCD by D. Ceperley EE-0088101.
Learning by doing Participants simulated gas
diffusion in a carbon nanotubes using molecular
dynamics in the lab taught by Susan Sinnott
Significant results The two-week school was
attended by 41 US-based and 24 international
participants. There were 10 women and 55 men from
30 institutions (56 graduate and 1 undergraduate
students, 3 post-docs, 5 faculty).
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2005 Summer School Electronic-Structure and
Cluster-Expansion Thermodynamics for Real
Materials Duane D. Johnson, Jeongnim Kim, Richard
M. Martin (PI)
Objectives Education and outreach to the
computational materials community. Approach
Two-week Summer School (organized by Johnson,
Kim, and Martin) offering a hands-on introduction
to electronic structure and thermodynamics
calculations of real materials. The School was
held June 13-23, on the Illinois campus.
Lecturers were Don R. Hamann, (Bell Labs,
Rutgers), Richard M. Martin (UIUC), Miguel
Pruneda (Cambridge), and Gus Hart (ASU), Duane D.
Johnson (UIUC), Dane Morgan (Wisconsin), Anton
van der Ven (Michigan), and Axel van der Walle
(Northwestern). Significant results
Participants learned how to apply knowledge to
real systems and gained hands-on experience using
a variety of key tools TBPW, ABINIT, SIESTA,
ATAT, often led by the software developers
themselves. Participants met and worked with
other interested researchers at different levels
and varied backgrounds. Presentations (audio,
video, and slides, synchronized by DoD) will be
available on the web. A Web archive leverages
time and expertise of the speakers, and enables
off-site researchers to view and use the school
materials. See www.mcc.uiuc.edu/summerschool/200
5.
Working together Teamwork in a lab truly
encourages networking. Amy Berta (UW-Madison)
and Federico Iori (University of Modena-Reggio
Emilia, Italy) work on a tutorial problem during
the second week of instruction.
Significant results The 78 participants of the
two-week school included 61 US-based and 17
international participants. There were 13 women
and 65 men from 40 institutions, comprising 68
graduate students, 6 post-docs, and 4 faculty.
Three participants are Hispanic and one is
African.
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Travel Award Program for Young Scientists Administ
ered by D. Ceperley (MCC-UIUC)
Objectives Research and educational networking
for young scientists. Approach The Travel
Program supports US-based students, postdocs, and
faculty to travel to CECAM and PSI-K activities
in Europe. Younger scientists from smaller
institutions are particularly encouraged to
apply. The yearly budget is 23,000 the typical
award is 800. Significant results 70 travel
applications were received and MCC supported 40
trips for scientists from 23 different
institutions. 8/40 were female Broader impact
Enhances professional development of young
researchers at all levels. Participants are able
to profit from relevant European activities and
develop international contacts.
Comments about the TDDFT Time-Dependent
Density-Functional Theory workshop 08/29/2004. I
greatly enjoyed participating in this Workshop
and School. I think it came at the right moment
for me, because I am almost finishing my PhD in
the field of Time-Dependent Density Functional
Theory, and the Workshop was the perfect
opportunity to understand how my work fits in the
big picture. Adam Wasserman MIT

The workshop was really a great experience for
me, and, I believe, invaluable for my research
and career. I learnt a tremendous amount from the
lectures. I learnt not only state-of-the-art
developments, but also I felt I got a good sense
of where TDDFT is heading and where the
challenges for the theory lie. Meeting and
discussing my work with the key figures in the
field was also very good for me. the contacts I
made at the conference will be very valuable to
me in the next few years. I am very grateful to
the MCC travel program for enabling me to attend
this excellent workshop.
Neepa Maitra, Hunter College
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Workshop support Understanding Complex Systems
Symposium UCS 2005 Organized by Alfred Hubler,
Karin Dahmen, and others

• Outreach
• This MCC-supported symposium, originated by
  Alfred Hubler in 2001, brings together
  researchers from many academic disciplines and
  industry to stimulate cross-disciplinary research
  activities involving complex systems. This event
  has grown yearly this fifth year had 450
  participants over 4 days.
• The training of the speakers is rather diverse
  Physics and Material Science, Engineering,
  Computer Science, Cognitive Science, Genetics
  and Biology, Math, Bioinformatics,Physiology,
  Management, Medical Science, and Social Science.
  Their backgrounds are also diverse 3-6 speakers
  are Hispanic, one plenary speaker is
  African-American, one plenary speaker is an
  American-Indian woman, and there are more than a
  dozen other female speakers. International
  speakers come from Armenia, Bulgaria, Canada,
  Germany, Israel, Italy, Japan, and the United
  Kingdom.
• Broader Impact
• Speakers introduce key complex systems concepts
  in the context of their discipline.
• Invited plenary talks are on a 'Scientific
  American' level.
• Three hands-on tutorials are in parallel with
  technical sessions, covering the most recent
  research findings.
• Lectures are on-line with audio accompaniment.
• Integrates a diverse group of researchers and
  students.

Invited Total Registered No. Speakers Talks Part
icipants Days 2001 35 130 2 2005 122 450 4
http//www.how-why.com/ucs2005/
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17th Annual Workshop on Recent Developments
inElectronic Structure Methods Cornell
UniversityIthaca, NY, USA 24-26 June, 2005
Some of the talks given at the conference are
now available through the program link.
Conference series originated at UIUC in 1989