Localized-Wave-Function Methods in Quantum Chemistry and Their Extension to Quantum Computers

Explore localized wave-function methods in quantum chemistry and their extension to quantum computers in this 43-minute lecture by Laura Gagliardi from the University of Chicago. Delve into the localized active-space self-consistent field (LASSCF) method, designed to reduce computational costs for large, strongly correlated systems. Discover how LASSCF approximates the strongly correlated part of the wave function and learn about its linear computational cost. Examine a framework for quantum algorithms inspired by classical LASSCF, utilizing quantum phase estimation (QPE) and fragment entanglement. Investigate the potential of this approach to provide additional correlation between fragments while reducing computational time compared to full QPE. Gain insights into near-degeneracy electron correlation effects, generalized active space, and the limitations of LASSCF. Study applications in multi-metallic compounds, prototype bimetallic complexes, and the computation of total electronic energy using multiconfiguration pair-density functional theory (MC-PDFT). Explore the extension of these methods to periodic systems using density matrix embedding theory.

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