orbitalprojected
Orbital-projected refers to a set of techniques and analyses that express or analyze electronic structure quantities in terms of contributions from a chosen set of atomic or molecular orbitals. The core idea is to project a quantum state, wavefunction, or operator onto the subspace spanned by selected orbitals to quantify how much each orbital character contributes to the property of interest.
Mathematically, if {|phi_i>} denotes a selected set of normalized orbitals, the projection operator is P = sum_i
Applications abound in quantum chemistry and condensed matter physics. Orbital projection is used to obtain partial
Related concepts include projection operators, Mulliken or Löwdin population analyses, and Wannier function construction. Orbital-projected approaches