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TG4.2: Nanoscale Physics and Chemistry

I. Coordinator: 
Jeng-Da Chai (NTU)

II. Core Members: 
Center Scientists 
Prof. Jeng-Da Chai (NTU)
Prof. Chao-Ping Hsu (AS) 

Other Core members 
Prof. Michitoshi Hayashi (NTU)
Prof. Liang-Yan Hsu (AS) 

III. Research Themes: 
TG4.2a is highly interdisciplinary, involving theoretical and computational research in atomic and molecular physics, chemical physics, biophysics, materials physics, physical chemistry, physical biochemistry, and their interfaces (e.g., nanoscience). 

Specifically, we develop and apply novel theoretical methods, such as quantum-mechanical (QM) methods (e.g., density functional theory (DFT), wave function theory (WFT), and quantum Monte Carlo (QMC) methods), molecular mechanics (MM), molecular dynamics (MD) (e.g., classical MD, ab initio MD, and hybrid QM/MM MD), and many others, to predict and interpret physical, chemical, and biological phenomena occurring at different system sizes and timescales. 

IV. Activities: 
To cultivate young researchers in Taiwan, we will hold relevant activities (e.g., regular meetings, annual workshops, international conferences, supporting visiting researchers). 

V. Expected Achievements: 
1. New theoretical advancements that could improve the computational costs and lift limitations imposed by the approximations employed in the current theories or algorithms: 
(i) Treatment of static correlation in density functional theory (DFT) 
(ii) Static correlation for chemistry problems 

2. Theoretical developments that can cope with the complexity of the realistic situation seen both in experiments and in computer simulation: 
(i) Large-scale coherence dynamics of molecules 
(ii) Unified theoretical understanding with simulated spectral density 
(iii) Multi-scale simulations 

3. Application/computational works that could offer further insights, or extend the scope of experiments in chemistry and physics: 
(i) Spectroscopy analyses and prediction of spectral features of functional materials 
(ii) The chemical reaction at/on catalytic active surfaces and compounds 
(iii) Degrees of freedom of the spin, orbital, and charge of molecules under external environments (strongly correlated electrons and quantum chemistry)