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1st Workshop on
Multi-Paradigm Multi-Scale Modeling in the Computational Materials Design
Facility (CMDF) |
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August
23 (Tuesday) |
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DAY 1 |
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Beckman
Institute (building #74) room 134 (Beckman Auditorium) |
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Time |
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Speaker |
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Title |
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Session
1: Introduction |
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Chair: Sergey Zybin |
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08:30-08:45 |
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William
A. Goddard |
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08:45-08:55 |
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Emily B.
Abbott |
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Opening
Remarks by the Associate Director of Corporate Relations (CaltechI) |
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08:55-09:35*
(40 mins) |
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Markus J.
Buehler |
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Introduction and Overview: Multi-scale
multi-paradigm modeling in CMDF |
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09:35-09:50 |
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Richard
P. Muller |
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Python in
scientific computing: Historical
perspective |
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Session
2: Computational aspects: Data structures, performance and
large-scale computing |
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Chair: Jonas Oxgaard |
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09:50-10:05 |
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Jef
Dodson |
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10:05-10:20 |
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Lei Pan |
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Parallelization
strategies in Python: Large-scale
applications of CMDF |
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10:20-10:40
(20 mins) |
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Joey
Czikmantory |
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The
WIGLAF GUI Internet Hookup for CMDF |
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10.40-11.00 |
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Coffee
and tea break (20 min) |
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Session
3: Scale coupling and
applications: From QM to macroscale
(part I) |
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Chair: Mario Blanco |
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11:00-11:30* |
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Adri C.T. van Duin |
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11:30-11:45 |
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Si-ping
Han |
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11:45-12:00 |
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Daniel Yi |
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Time acceleration methods in CMDF: The temperature accelerated dynamics
method (TAD) |
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12:00-12:15 |
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Julius Su |
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12:15-12:45*
(30 mins) |
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Vaidehi
Nagarajan |
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Application
of CMDF in modeling of biological systems:
Status and Outlook |
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12:45-01:00 |
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Victor
Kam |
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01.00-01:15 |
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John A.
Wendel |
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01:15-02:00 |
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Lunch
break (BI courtyard; sandwhich catering) |
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Session
3: Scale coupling and
applications: From QM to macroscale
(part II) |
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Chair: Mario Blanco |
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02:00-02:15 |
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Li Tao |
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Coupling of DREIDING and ReaxFF and
applications to biological systems |
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02:15-02:45* |
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Valeria
Molinero |
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Mesoscale
modeling of carbohydrates : Moving
from atoms to beads |
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02:45-03:00 |
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Tod
Pascal |
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Mesoscale
DNA simulations |
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03:00-03:15 |
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Barry
Olafson |
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The
Molscape GUI module for CMDF and bio-applications |
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03:15-03:45* |
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Alberto
Cuitino |
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Bridging to the continuum scale and ferroelectrical
applications |
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03:45-04:15* |
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Santiago
Solares |
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An application of multi-scale modeling:
From quantum mechanics to classical mechanics |
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04:15-04:30 |
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Coffee
and tea break (15 min.) |
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Session
4: Novel computational approaches and
prediction of properties of complex materials |
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Chair: Weiqiao Deng |
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04:30-05:00* |
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Paul von
Allmen |
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05:00-05:15 |
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Fabiano
Oyafuso |
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05:15-05:35
(20 mins) |
Hatem Helal
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The
Jaguar module in CMDF and application to modeling LE4 |
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05:35-05:50 |
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Frank
Ducheneux |
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05:50-06:05 |
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Qingsong
Zhang |
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06:05-06:20 |
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Chris
George |
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06:20-06:35 |
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Seungwon
Lee |
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06:35-07:15 |
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Valeria
Molinero (Caltech), |
Panel
discussion: New trends and challenges
in multi-scale modeling |
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Paul von Allmen (JPL), and |
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Ioana
Cozmuta (NASA Ames) |
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Markus J.
Buehler (Caltech) |
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07:15-07:20 |
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Markus J.
Buehler |
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Closing
remarks |
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Starting
7:30 |
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Dinner
(Burger Contintental; 535 S. Lake
Ave, Pasadena, 91101, CA; Phone (626) 792-6634) |
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August
24 (Wednesday) |
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DAY
2: Training sessions |
Beckman
Institute (building #74) room 115 BI |
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Time |
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Speaker |
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Title |
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09:00-09:15 |
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Markus J
Buehler |
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Opening
remarks |
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09:15-11:15 |
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Markus J
Buehler, |
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Visual
demonstrations of the CMDF framework |
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How to
interface your C, C++ and FORTRAN code with Python |
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How to
integrate your code into CMDF: The
three step procedure |
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How to
integrate your standalone executable code into CMDF |
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Demonstration of the CMDF web interface
WIGLAF: How to integrate your code
into WIGLAF |
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How to
write CMDF Python scripts: Modeling
cracking of silicon |
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Lunch |
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Pizza
served in 115 BI |
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12.30-04:00 |
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Various |
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Training
sessions in the BI sub-basement |
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