学习资源量子化学课件20121.pptxVIP

Wenjian Liu (Peking University);General remarks;Relativistic MQM;What equation for EM is to be solved? How to solve it?;No bound states! Even the discrete states are resonant!;;;;; Remarks on the H;Caveats with no-pair Hamiltonians;Coalescence conditions of unprojected WFs;4c relativistic explicit correlation;Electron-only Quantum chemistry: A `3+1’-d problem;2 roadblocks in QC:Relativity Correlation ;Electron-only H, Ψ, and E;Now, let us start with special relativity;Energy-momentum relation;Special Relativity;Penetration of electrons to the core;Relativistic effects (non-relativistic errors) ;Relativistic Effects(non-relativistic errors!);Hydrogenic systems;Relativistic effects: ‘Gold maximum’;Re (?) of Cu2, Ag2, Au2;;Relativistic effects (Z2): “gold maximum”;The Dirac equation;What theory is a good theory ?(for a specified class of problem);What is the best electron H for all Z ?;General principle;4c vs. 2c: ongoing debates;Solving the Dirac equation;Matrix Dirac equation;Matrix Dirac equation;S/L ratio: foundation of the developments;“from atoms to molecule”;Accuracy of Q4C;Q1/Q3: ponent theory;;Spectroscopic constants: E1172;Relative efficiency;Q4: Bridging Schr?dinger Dirac;Summary: philosophy;Summary: what have been done;;;Perfectly linear scaling TD-DFT based on the idea of “from fragments to molecule” (local representation of wave function);;Fragmentation of C20H22 (Divide);Global SCF (Conquer) ;Physics: transferability Mathematics: block-diagonalization;Locality of FLMO;Future developments;Classification of observables;Paramagnetic (0) (polarization of electron cloud); ;Roadmap for magnetism;The shielding of X in HX; Future developments;To conclude;Thank you for your attention