分子物理化学特論

[1] Introduction to Theoretical and Computational Chemistry [2] Electronic Structure Theory •Schrödinger equation •Born-Oppenheimer approximation •Hartree-Fock method •Basis sets •Electron correlation theory •Density functional theory (DFT) •Excited-state calculations [3] Potential Energy Surfaces and Chemical Reactions •Geometry optimization •Transition states and reaction paths •Molecular vibrations •Excited states and nonadiabatic transitions [4] Molecular Mechanics and Multiscale Modeling •Force fields •QM/MM method [5] Statistical Mechanics and Molecular Simulation •Statistical mechanics •Molecular dynamics •Monte Carlo simulations •First-principle molecular dynamics simulation •Free energy calculations [6] Machine Learning for Molecular Simulation •Machine learning potentials (MLP) •Descriptors and representations •MLP-based molecular dynamics [7] Electronic Structure of Solids and Surfaces •Crystal lattices, periodic boundary conditions, reciprocal space, and k-point sampling •Energy bands, Fermi level, and density of states •Metals, semiconductors, and insulators •Periodic DFT and surface-slab models •Surface energy, work function, facets and defects [8] Surface Chemistry and Heterogeneous Catalysis •Adsorption phenomena: adsorption sites, geometries, adsorption energies and coverage effects •Surface reaction pathways, activation barriers, and the nudged elastic band (NEB) method •Electronic and structural descriptors: d-band model, coordination, Sabatier principle, scaling relations, and volcano plots •From single crystals to nanocatalysts: nanoparticles, atomic clusters, and atomically dispersed sites; size, structure, stability, and support effects [9] Computational Electrocatalysis •Electrochemical interfaces, electrode potential, pH, solvation, and the electric double layer •Computational hydrogen electrode and potential dependent free-energy diagrams •Hydrogen and oxygen evolution reactions (HER and OER) •Beyond the computational hydrogen electrode: explicit solvent, electric fields, surface charging, constant-potential methods, and catalyst reconstruction

The course will consist primarily of lectures on the theoretical foundations and practical applications of computational chemistry. Computational examples and exercises will be incorporated into selected topics to help students understand how theoretical concepts are translated into practical simulations. Applications to molecular systems, chemical reactions, surfaces and interfaces, and materials will be discussed throughout the course.

Attendance and reports will be evaluated comprehensively.

Basic knowledge of classical mechanics, quantum mechanics, statistical mechanics, and linear algebra is recommended. Students are encouraged to review the relevant fundamental concepts before each lecture when necessary. After each lecture, students should review the concepts and computational methods covered in class and consider their applicability to chemical problems of interest. No prior experience with computational chemistry software or programming is required.