Energy Landscape of State-Specific Electronic Structure Theory
Hugh G. A. Burton
Abstract
(STO-3G) are then used to explore how the exact energy landscape controls the existence and properties of state-specific approximations. In particular, approximate excited states correspond to constrained stationary points on the exact energy landscape, and their Hessian index also increases for higher energies. Finally, the properties of the exact energy are used to derive the structure of the variance optimization landscape and elucidate the challenges faced by variance optimization algorithms, including the presence of unphysical saddle points or maxima of the variance.
Topics & Concepts
Energy landscapeComputer scienceElectronic structureState (computer science)Energy (signal processing)Data sciencePhysicsChemistryComputational chemistryQuantum mechanicsAlgorithmThermodynamicsAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceAdvanced Memory and Neural Computing