Molecular Morphology
Featured Experiment
Energy levels, wavefunctions, and the full inter-level coupling matrix of a molecule, computed analytically from the shape of its electron-density boundary. One eigenvalue solve, no Hartree-Fock, no self-consistent field, no functional. Integrals and derivatives are part of the same calculation — how the spectrum moves when the shape moves is a computable quantity.
Reproduces benzene's e₂ᵤ HOMO degeneracy, lobe pattern and coupling from boundary symmetry alone.