'Spin orbital' presentation slideshows

Beyond GEMM: How Can We Make Quantum Chemistry Fast?

321 views • 21 slides

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory TSTC Session 5. 1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations 7. MPn, MCSCF, CI, CC, DFT

272 views • 12 slides

with eigenvalues and eigenfunctions, respectively:

with eigenvalues and eigenfunctions, respectively:. the eigenfunctions ? represent orbitals and describe the bound states of one-electron atoms, while | ? | 2 represents the probability density of finding the electron at the position ( r ,?,? ). cannot be solved analytically !.

630 views • 6 slides