Potential and Orbital Functionals: Analytic Energy Gradients for OEP and Self-Interaction-Free Exchange-Correlation Energy Functional for Thermochemistry and Kinetics

摘要

The potential functional perspective of density functional theory will be presented with emphasis on two recent results, the development of analytic energy gradients for potential/orbital functional calculations and the construction of orbital functional that is self-interaction free and accurate both for thermochemistry and kinetics.