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Workshop on Challenges and Advances in Computational Materials Simulations and Design

(20 - 24 Jul 2009)

... Jointly organized with Department of Mathematics
in celebration of 80th Anniversary of Faculty of Science


Venue: IMS Auditorium

 Monday, 20 Jul 2009

08:30am - 09:00am

Registration

09:00am - 09:10am

Opening remarks
Local organizing committee
Chi Tat Chong, National University of Singapore
Andrew Wee, National University of Singapore

Chair: Weizhu Bao, National University of Singapore

09:10am - 09:50am

Topics in surface and nanoscale science
Andrew Wee, National University of Singapore

09:50am - 10:20am

Molecular self-assembly on surfaces and surface nanotemplates
Wei Chen, National University of Singapore

10:20am - 10:50am

--- Group Photo & Coffee Break ---

10:50am - 11:30am

Modeling nanoelectronics from atomic first principles
Hong Guo, McGill University, Canada

11:30am - 12:10pm

Material prediction based on first principles method (PPT)
Yuan Ping Feng, National University of Singapore

12:10pm - 02:00pm

--- Lunch Break ---

Chair: Yuan Ping Feng, National University of Singapore

02:00pm - 02:40pm

Quantum thermal transport from classical molecular dynamics
Jian-Sheng Wang, National University of Singapore

02:40pm - 03:20pm

Coarse-graining molecular dynamics for crystalline solids (PDF)
Xiantao Li, Penn State University, USA

03:20pm - 03:50pm

--- Coffee Break ---

03:50pm - 04:30pm

Dynamic density functional theory and approximations to model crystalline materials
Axel Voigt, Technische Universit, Dresden, Germany

04:30pm - 05:00pm

Brillouin light scattering from nanostructures
Zhikui Wang, National University of Singapore

05:00pm - 05:30pm

Event-by-event Monte Carlo simulations: Spatial resolution limits of MeV protons & keV electrons
Chammika N B Udalagama, National University of Singapore

Tuesday, 21 Jul 2009

08:45am - 09:00am

Registration

Chair: Qiang Du, Penn State University, USA

09:00am - 09:40am

Microscopic origins of continuum balances and peridynamics (PDF)
Richard B. Lehoucq, Sandia National Labs, USA

09:40am - 10:20am

A nonlocal vector calculus with application to nonlocal boundary value problems (PDF)
Max Gunzburger, Florida State University, USA

10:20am - 10:50am

--- Coffee Break ---

10:50am - 11:30am

Heat/Phonon transport in nanostructures and Phononics
Baowen Li, National University of Singapore

11:30am - 12:10pm

The first-principles electronic structure calculations based on finite element discretizations
Aihui Zhou, Institute of Computational Mathematics and Scientific/Engineering Computing, China

12:10pm - 02:00pm

--- Lunch Break ---

Chair: Max Gunzburger, Florida State University, USA

02:00pm - 02:40pm

Massively parallel algorithms for the simulation of complex flows
Ulrich Ruede, Lehrstuhl fuer Simulation Universitaet Erlangen-Nuernberg, Germany

02:40pm - 03:20pm

Phase-field models for multiphase complex fluids: modeling, numerical analysis and simulations (PDF)
Jie Shen, Purdue University, USA

03:20pm - 03:50pm

--- Coffee Break ---

03:50pm - 04:30pm

Predictive atomistic and coarse-grained modeling of epitaxial thin film growth
Jim Evans, Iowa State University, USA

04:30pm - 05:10pm

Gate controlled non-volatile graphene ferroelectric memory and spin injection into graphene via MgO barriers
Barbaros Oezyilmaz, National University of Singapore

Wednesday, 22 Jul 2009

08:45am - 09:00am

Registration

Chair: Ulrich Ruede, Lehrstuhl fuer Simulation Universitaet Erlangen-Nuernberg, Germany

09:00am - 09:40am

Interfaces, surface energy and solid phase transformations
John Ball, University of Oxford, UK

09:40am - 10:20am

A level-set method for self-organized pattern formation during heteroepitaxial growth
Christian Ratsch, University of California, Los Angeles, USA

10:20am - 10:50am

--- Coffee Break ---

10:50am - 11:30am

Analytical and computational challenges in kinetic models of dilute polymers
Endre Suli, University of Oxford, UK

11:30am - 12:10pm

Long-time asymptotic behaviour of a multiscale rod-like model of polymeric fluids
Hui Zhang, Beijing Normal University, China

12:10pm - 02:00pm

--- Lunch Break ---

Chair: John Barrett, Imperial College, UK

02:00pm - 02:40pm

Computational surface partial differential equations
Charles Elliott, University of Warwick, UK

02:40pm - 03:20pm

Quantum simulation of materials at micron scales and beyond
Gang Lu, California State University Northridge, USA

03:20pm - 03:50pm

--- Coffee Break ---

03:50pm - 04:30pm

Design of materials for sustainable manufacturing by computer modeling
Ping Wu, Institute of High Performance Computing

04:30pm - 05:00pm

An adaptive level set method for moving curves and its application to dislocation dynamics (PDF)
Hanquan Wang, Yunnan University of Finance and Economics, China

05:00pm - 05:30pm

Numerical simulation of coupled surface and grain boundary motion
Zhenguo Pan, National University of Singapore

06:30pm - 07:30pm

Public Lecture: Mathematics in the Public Eye - The Story of Perelman and the Poincaré Conjecture
John Ball, University of Oxford, UK

Venue: LT31, Block S16,
Level 3, Faculty of Science,
National University of Singapore
Singapore 117543

Thursday, 23 Jul 2009

08:45am - 09:00am

Registration

Chair: Charles Elliott, University of Warwick, UK

09:00am - 09:40am

Parametric approximation of geometric evolution equations
John Barrett, Imperial College, UK

09:40am - 10:20am

Dynamic transition theory and equilibrium phase transitions (PDF)
Shouhong Wang, Indiana University, USA

10:20am - 10:50am

--- Coffee Break ---

10:50am - 11:30am

Phase field simulations of two phase fluid flow
Xiao Ping Wang, Hong Kong University of Science and Technology, Hong Kong

11:30am - 12:10pm

POD and CVT based reduced-order modeling for partial differential equations (PDF)
Hyung Chun Lee, Ajou University, Korea

12:10pm - 02:00pm

--- Lunch Break ---

Chair: Ping Wu, Institute of High Performance Computing

02:00pm - 02:40pm

Ferroelectric crossovers in Pb0.7La0.2TiO3 triggered by A-site substitution
John Wang, National University of Singapore

02:40pm - 03:20pm

Topological insulators and their spintronics applications (PPT)
Xue Sen Wang, National University of Singapore

03:20pm - 03:50pm

--- Coffee Break ---

03:50pm - 04:20pm

Coarsening of island distributions on surfaces: Ostwald vs Smoluchowski vs unconventional ripening pathways
Jim Evans, Iowa State University, USA

04:20pm - 04:50pm

Analysis and computation for the ground states of two-component Bose-Einstein condensates with an external driving field (PDF)
Yongyong Cai, National University of Singapore

04:50pm - 05:40pm

Panel Discussion (Opportunity and challenge in MSR)
Leaders:
John Ball, University of Oxford, UK
Max Gunzburger, Florida State University, USA
Ulrich Ruede, Lehrstuhl fuer Simulation Universitaet Erlangen-Nuernberg, Germany

06:30pm - 09:00pm

Dinner at East Coast Seafood Center (Volunteer and self-paid)

Friday, 24 Jul 2009

08:45am - 09:00am

Registration

Chair: Jie Shen, Purdue University, USA

09:00am - 09:40am

Binding and patterning of organic molecules on silicon surfaces (PPT)
Guo Qin Xu, National University of Singapore

09:40am - 10:20am

Metallic glasses: it’s all in the mix
Yi Li, National University of Singapore

10:20am - 10:50am

--- Coffee Break ---

10:50am - 11:30am

Surface diffusions on elastically stressed axisymmetric rods
Xiao Fan Li, Illinois Institute of Technology, USA

11:30am - 12:10pm

Tailored finite point method for high frequency waves in heterogeneous medium
Zhongyi Huang, Tsinghua University, China

12:10pm - 12:15pm

Closing remarks




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