orbitalresolved

Orbitalresolved is a concept in computational chemistry and condensed matter physics referring to the decomposition of electronic structure data into contributions from individual atomic or molecular orbitals. It enables researchers to attribute features of a material's electronic structure—such as states near the Fermi level or spectral signatures—to specific orbital types (for example s, p, d, f) and to understand how orbital hybridization shapes properties like bonding, magnetism, and conductivity.

Practically, orbitalresolved analysis is achieved by projecting electronic wavefunctions onto a chosen orbital basis. The projection yields weights that quantify how much a given eigenstate derives from each orbital, allowing the construction of orbital-resolved projected density of states (PDOS), orbital-resolved band structures, or orbital-resolved charge densities. In many density functional theory workflows, this involves using localized or atomic-like orbitals and/or projector operators within common codes, and can be performed for both bulk materials and surfaces or clusters.

Applications include identifying the orbital origin of chemical reactivity in catalysts, characterizing ligand field effects in transition-metal compounds, understanding orbital hybridization in solids, and interpreting spectroscopic data such as X-ray absorption that is sensitive to orbital character. Orbitalresolved analyses help distinguish contributions to conduction, magnetism, or optical transitions and can guide material design and interpretation of experiments.

Limitations include dependence on the chosen orbital basis and projection scheme; results are not always unique and can be sensitive to methodological details; strong hybridization can blur orbital assignments; and finite energy or angular resolution can limit interpretability. Orbitalresolved data should be considered alongside total quantities and other analyses to draw robust conclusions.