Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches
Grégoire David, Tom J. P. Irons, Adam E. A. Fouda, James W. Furness, Andrew M. Teale
Abstract
. The results reveal severe limitations of the variance-based scheme, which become more acute in large basis sets. In particular, many states are not accessible using variance optimization. Detailed analysis shows that this is a general feature of variance optimization approaches due to the masking of local minima in the optimization. In contrast, the MOM shows promising performance for computing excited states under these conditions, yielding results consistent with available benchmark data for a diverse range of electronic states.
Topics & Concepts
Excited stateContext (archaeology)Maxima and minimaEnergy minimizationComputer scienceVariance (accounting)Statistical physicsPhysicsMathematicsQuantum mechanicsMathematical analysisBiologyAccountingBusinessPaleontologyAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesSpectroscopy and Laser Applications