2 papers
cond-mat.mtrl-sci2026
Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
Emily Oliphant, Emmanouil Kioupakis, Wenhao Sun
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their…
cond-mat.mtrl-sci2024
Why does silicon have an indirect band gap?
Emily Oliphant, Veda Mantena, Madison Brod +2
It is difficult to intuit how electronic structure featuressuch as band gap magnitude, location of band extrema, effective masses, etc.arise from the underlying crystal chemi…