Maximally localized exciton Wannier functions for solids
Jonah B. Haber, Diana Y. Qiu, Felipe H. da Jornada, Jeffrey B. Neaton
Abstract
Over 25 years ago, Marzari and Vanderbilt introduced maximally localized Wannier functions (MLWFs), the most compact real-space representation of electronic wavefunctions in solids. Here, the authors put forward a generalization of this scheme for excitons, correlated electron-hole pairs that dictate the optical properties of materials. Much as MLWFs have transformed our understanding of electrons in solids, from chemical bonding to polarization to topology, these maximally localized exciton Wannier functions should deepen our understanding of photophysical and excited-state phenomena of materials.
Topics & Concepts
Wannier functionExcitonWave functionExcited statePhysicsElectronGeneralizationQuantum mechanicsRepresentation (politics)Polarization (electrochemistry)Topology (electrical circuits)Condensed matter physicsChemistryMathematicsMathematical analysisPhysical chemistryLawPolitical sciencePoliticsCombinatoricsSpectroscopy and Quantum Chemical StudiesSolid-state spectroscopy and crystallographyAdvanced Chemical Physics Studies