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Programme [MS Word format] [PDF format]

Last updated: November 29, 2005

December 6 (Tuesday) Registration Registration: Room G25, Ground Floor, Science Centre North Block


December 7 (Wednesday) [Venue: L2, Science Centre]

8:00 am	Assemble in hotel lobby
8:30 am	Light breakfast

Opening and Overviews Session Chair: H. Q. Lin
9:00 am	K. Young and H. Q. Lin: Opening
9:30 am	D. P. Landau: Overview of Current Status in Simulation of Classical Systems
10:30 am	Tea break; registration
11:00 am	R. Car: Overview of Current Status in Simulation of Quantum Systems
12:00 pm	Lunch; discussions; e-mail; registration

Topic: First Principles Calculations Session Chair: D. S. Wang
2:00 pm	S. G. Louie: First Principles Ground- and Excited-State Calculations: DFT, GW and Beyond
3:00 pm	R. Car: Exploring DFT Potential Energy Surfaces: String and Metadynamics Approaches
4:00 pm	Tea break
Session Chair: Q. Q. Zheng
4:30 pm	J. Tse: A Perspective on the Crystal Structures of High Pressure Elements and Their Properties
5:15 pm	Z. F. Liu: First-principles Method for Open System
Session Chair: Z. F. Liu
12:00 pm -	6:00 pm Poster Presentation: Ab initio Methods [display for 2 days]
	K. W. Chan: Mg⁺ in Different Solvation Clusters (NH₃ and CH₃OH)
	L. W. Deng: First-principles Study of Orthorhombic Perovskites up to 120GPa and the Geophysical Implications
	B. Gao: Size-dependent Charge Separation Reaction for Hydrated Sulfate di-anion Cluster, SO₄^2- (H₂O)_n, with n=3-7
	L. Lau: Oxidation Of Si(100) And Ge(100) Surface by Single Oxygen Molecule
	H. Liu: Molecular Dynamics Simulations of Liquid Nitromethane under High Pressure and at High Temperature
	J. W. Liu: Chemisorption of H₂ on Solid C₆₀ under High Pressure
	H. B. Su: Confinement and Catalysis in Formation of Tubular Fullerene Structures from Peapod Structures
	L. F. Xu: Ab initio Study of Hygroscopic Properties of Borate Crystals
	Z. Zeng: Magnetic and Spectral Properties of NaxCoO₂
	L. Zhang: Equation of State of MgO up to 200GPa and 3000K: Combination of First-Principles Simulations and Experimental Data
	Q. J. Zhang: Investigation of [2+2] Concerted Cycloaddition Mechanism for Unsaturated Hydrocarbon Chemisorption on Si(100)

6:00 pm & 7:00 pm Bus to hotel


December 8 (Thursday) [Venue: L2, Science Centre or Room 707, Mong Man Wai Building]

8:00 am	Assemble in hotel lobby
8:30 am	Light breakfast

Topic: Many-body Systems Session Chair: S. P. Feng
9:00 am	D. M. Ceperley: Quantum Monte Carlo Simulation of Many-body Systems
10:20 am	Tea break
10:40 am	J. E. Gubernatis: Quantum Monte Carlo for Electrons on a Lattice: Introduction and Methods
12:00 pm	Lunch; discussions; e-mail

Topic: First Principles Calculations Session Chair: Z. F. Liu
2:00 pm	S. G. Louie: Quasiparticle Excitations and Optical Response of Bulk and Reduced-Dimensional Systems
3:00 pm	C. T. Chan: Applying Electronic Structure Techniques to Photonic Calculation
3:30 pm	Tea break
Session Chair: C. T. Chan
3:50 pm	Z. Fang: First-principles Studies for the Anomalous Hall Effect and Spin Hall Effect
4:20 pm	G. Y. Guo: Ab initio Calculations as a Tool for Discovery: Charge-orbital Ordering and Verwey Transition in Magnetite.
4:50 pm	J. L. Yang: First-principles Studies of BN Nanotubes
5:20 pm	H. Sun:Ideal Strengths of Super-Hard Materials
Session Chair: Z. F. Liu
9:00 am - 6:00 pm Poster Presentation: Ab initio Methods (continues)
6:00 pm & 7:00 pm Bus to hotel


December 9 (Friday) [Venue: L2, Science Centre]

8:00 am	Assemble in hotel lobby (assemble in hotel lobby)
8:30 am	Light breakfast

Topic: First Principles Calculations and Classical Monte Carlo Session Chair: G. H. Chen
9:00 am	R. Car: First Principles Molecular Dynamics: Applications to Water
9:50 am	S. G. Louie: Deriving Insights from Computation: Molecular Electronics to Self-trapped Excitons
10:40 am	Tea break
Session Chair: J. S. Wang
11:00 am	D. P. Landau: Dynamic Scaling of Surface Growth in Simple Lattice Models
12:00 pm	Lunch; discussions; e-mail

Topic: Computational Studies of Macromolecules Session Chair: L. H. Tang
2:00 pm	Y. Duan: Physics-based All-atom Simulations of Protein Folding and Aggregation
2:30 pm	L. H. Lai: The Metabolic Network of Arachidonic Acid and Implications for Drug Design
3:00 pm	Q. Quyang: The Cell-cycle Dynamics of the Budding Yeast
3:30 pm	Tea Break
Session Chair: Z. Zeng
3:50 pm	E. Wang: A Molecular Picture of Water Solid Interaction
4:20 pm	X. C. Zeng: Water, Ice, and Bubble at Nanoscales
4:50 pm	X. G. Gong: Constant Pressure MD Method and Its Application to Nano-cluster and Nano-tubes
5:20 pm	Z. F. Liu: Links between Electron Microsolvation and Size Dependent Reactivity in Hydrated Mg⁺ and Na Clusters
6:00 pm & 7:00 pm Bus to hotel


December 10 (Saturday) [Venue: L2, Science Centre]

8:00 am	Assemble in hotel lobby (assemble in hotel lobby)
8:30 am	Light breakfast

Topic: Quantum Many-body Systems/Quantum Computing Session Chair: X. C. Xie
9:00 am	D. M .Ceperley: Quantum Monte Carlo Simulation of Many-body Systems
10:00 am	Tea break
Session Chair: Y. D. Zhang
10:20 am	A. C. C. Yao: Quantum Algorithms
12:00 pm	Lunch; discussions; e-mail

Topic: Simulation of Classical Systems Session Chair: E. G. Wang
2:00 pm	D. P. Landau: The Search for Spin Waves in Iron above Tc: Spin Dynamics Simulations
3:00 pm	B. Zheng: Monte Carlo Simulations of Phase Transitions - From Equilibrium to Non-equilibrium State
3:30 pm	Tea break
Session Chair: Y. P. Wang
3:50 pm	J. S. Wang: Worm Algorithms
4:20 pm	L. H. Tang: Multicanonical Methods Applied to 2D XY Models
Session Chair: H. Q. Lin
9:00 am -	6:00 pm Poster Presentation: Many-body Systems/Quantum Information [display for 2 days]
	C. K. Chan: Spectral Methods and Their Applications
	K. Chang: Rashba Spin-orbit Interaction and Spin Transport in Semiconductor Quantum Wells
	X. J. Chen: How the Superconducting Transition Temperature Varies in Cuprate Superconductors
	Y. G. Chen: Second- to First-order Transition in Two Coupled Antiferromagnetic Molecular Rings
	R. Fan: Variational Monte Carlo Study of Na0.3CoO2.1.3H2O Superconductivity
	Y. L. Liu: Universal Power-law Behavior of Local Electron Correlation Functions in the Falicov-Kimball Lattice Model
	K. M. Tam: Functional Renormalization Group Analysis of the Half-filled One-dimensional Holstein-Hubbard Model
	Y. Q. Wang: Numerical Study of Magnetism in the Periodic Anderson Model
	Y. Z. Zhang: Phase Transition in Checkerboard Lattice
	L. J. Zou: Orbital Fluctuations & Orbital Ordering in Strongly Correlated Systems: Linearized Dynamical Mean-field Theory & Self-consistent-field Cluster Approach
5:00 pm - 5:30 pm Photo taking
5:30 pm Bus to banquet
6:00 pm Banquet


December 11 (Sunday) Sight-seeing Tour


December 12 (Monday) [Venue: L2, Science Centre]

8:00 am	Assemble in hotel lobby (assemble in hotel lobby)
8:30 am	Light breakfast

Topic: "Exact Numerical Approach" to Quantum Many-body Systems Session Chair: F. C. Zhang
9:00 am	T. K. Lee: Superfluid and Supersolid Phases in Spin-dimer Model
9:30 am	P. Prelovsek: Finite Temperature Dynamics of Strongly Correlated Electrons: Anomalous Properties of Cuprates
10:00 am	A. W. Sandvik: Quantum Monte Carlo Simulation in the Valence Bond Basis
10:30 am	Tea break
Session Chair: C. D. Gong
10:50 am	J. M. Dong: Possible Tube-like Gold Clusters Au₂₄ and Au₂₆
11:20 am	T. Xiang: Recent Progress in Density Matrix Renormalization Group
11:50 am	X. Q. Wang: Density Matrix Renormalization Group Method and Its Perspectives
12:20 pm	Lunch; discussions; e-mail

Topic: Quantum Many-body Systems and Quantum Computing Session Chair: T. Xiang
2:00 pm	J. E. Gubernatis: Quantum Monte Carlo for Electrons on a Lattice: Applications and Issues
3:00 pm	G. Ortiz: Simulating Physical Phenomena with a Quantum Computer
3:40 pm	Tea break
Session Chair: J. E. Gubernatis
4:00 pm	Panel Discussions on Future Developments and Summary
	D. P. Landau (MC); J. Tse (Ab initio), D. M. Ceperley (QMC)
	L. Yu: Summary
6:00pm & 7:00 pm Bus to Hotel

Note 1:	"Light breakfast" refers to cakes, sandwich, and drinks.
Note 2:	"6:00 pm & 7:00 pm bus to hotel" means that the first bus leaves 6:00 pm, while the second one leaves 7:00 pm for people who prefer to dinning at the University.
Note 3:	For people who leave Hong Kong on December 14, we will arrange tour, shopping, etc., upon request. Accommodation is covered by us.