Localized-Wave-Function Methods in Quantum Chemistry and Their Extension to Quantum Computers
Institute for Pure & Applied Mathematics (IPAM) via YouTube
Overview
Syllabus
Intro
Near-Degeneracy Electron Correlation Effects in Extended Systems
Generalized Active Space
LASSCF Uses the Same Algorithm as Density Matrix Embedding Theory (DMET)
Limitations of LASSCF: Interfragment Entanglement
J Coupling in Multi-Metallic Compounds
Localized Active Space - State Interaction
Prototype Bimetallic Compounds
Coupling Fragments
How to Compute the Total Electronic Energy: Multiconfiguration Pair-Density Functional Theory (MC-PDFT)
Benchmarking MC-PDFT for Excitation Energies 23 Electronic Excitations
Towards Periodic Systems with Density Matrix Embedding Theory
Taught by
Institute for Pure & Applied Mathematics (IPAM)