Computational analysis demonstrates wave function derivation in beryllium metal, indicating experimental charge density can determine binding energy and work function.
Key Points
To develop and evaluate a method for extracting a single determinant wave function from experimental X-ray charge density structure factors using beryllium metal as a test case.
Extracted constrained Hartree-Fock orbitals designed to reproduce experimental X-ray charge density structure factors to a prescribed accuracy.
Applied the formulation to crystalline beryllium metal to compute binding energy and work function parameters.
Extracted binding energy and crystal work function matched qualitative trends from independent experimental data.
Identified no evidence of non-nuclear maxima within the derived charge density.