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Scientific Investigations with Large Scale Computing

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Biophysics and Biochemistry. Environment. Materials: Molecular, Nanoscopic, sub-atomic ... A Novel Computational Tool-Combine Quantum Mechanical and Neural ... – PowerPoint PPT presentation

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Title: Scientific Investigations with Large Scale Computing


1
Scientific Investigations with Large Scale
Computing
Inauguration Ceremony of HKUs HPC Cluster, 13
Jan 2004
2
Investigations in Science Faculty
  • Algorithms, Methodologies
  • Biophysics and Biochemistry
  • Environment
  • Materials Molecular, Nanoscopic, sub-atomic
  • Over 20 users Professors, Research Students,
    including many Experimentalists

3
Fundamentals, Methodologies
A Novel Computational Tool-Combine Quantum
Mechanical and Neural Networks Methods Photochemi
stry, Chemical Dynamics and Molecular
Spectroscopy Combined Density Functional
Theory/Neural-Networks Correction Method and its
Application Combining First Principles Method
and Neural Network Approach to Calculate the
Absorption Energy of Conjugated
Oligomers Linear-scaling Time-dependent Density
Functional Theory Numerical Study of
Econophysical Systems Deconvolution of Positron
Annihilation Coincidence Doppler Broadening
Spectra Using an Iterative Projected Newton
Method with Non-negativity Constraints
Ms Lihong Hu Professor D L Phillips Dr Xiujun
Wang/G.H. Chen Mr Lai-ho Wong/G.H. Chen Mr
Chi-yung Yam/G.H. Chen Dr Hoi-fung Chau/ Mr
Ki-hiu Ho Mr King-fung Ho
4
Biological
Formation of Molecular Radical Cations of
Oligopeptides Time-resolved Resonance Raman
Spectroscopic and Density Functional Theory Study
of Arylnitrenium Ions Time-Resolved Resonance
Raman and Density Functional Theory Study
Investigation of the Intermediates and Mechanism
of Benzoin Derivatives and p-hydroxyphenacyl
Esters Compounds
Dr Ivan K Chu/ Mr Corey N W Lam Miss Pik-ying
Chan/Prof. Phillips Miss Wing-sum Chan/Prof.
Phillips
5
Light Harvesting System II
Investigate Basic Mechanism in Photosynthesis
CO2 reduction
Dr. G.H. Chen
6
Environment
Data Assimilation Analysis and the Optimization
of Radiation Protection Countermeasures in the
Event of Offsite Accidents from Nuclear Power
Plants in the Daya Bay Area New Gas-Phase
Chemistry Solver for the PATH Modeling System A
new efficient and accurate chemistry solver for
the Environmental Protection Department Pollutants
in the atmosphere and their Transport over Hong
Kong
Dr John K C Leung Dr Michael K P Ng
7
Materials
Theoretical Studies on Electronic Structure of
High Temperature Superconductors Luminescent
Transition Metal Complexes and Clusters
Electronic, Structural and Theoretical Aspects
Theoretical Studies of Transition Metal
Containing Compounds Ab initio Quantum
Mechanical Calculations of Metal-containing
Molecules
Dr Yan Chen Professor Vivian Wing-wah Yam
Professor Chi-ming Che/ Dr Glenna S M Tong Dr
Allan S C Cheung/Dr. Glenna S M Tong
8
Oxygen on Platinum/Carbon
9
Nano Studies
Mr Y H Chui/Prof. K.Y. Chan Dr Yuk-wai
Tang/Prof. K.Y. Chan Mr Chi-chiu Ma/Dr. G.H.
Chen Dr Jian Wang
Molecular Simulations of Alloy Nanoparticles
Nonequilibrium Structural and Transport
Properties of SPC/E Electrolyte in Nanopores
Optical and Tribological Properties of Carbon
Nanotube Ab initio Calculation on Transport
Properties of Molecular and Nano Devices
10
Transport in Inorganic and biological membranes
Nafion in Fuel Cells, Ion channels in Cells
11
Need of HPC
Molecules ---- Nano ---- Macro Complexity of
contents Numbers and Types Increase in Length
Scale Increase in Time Scale
12
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