A natural orbital method for the electron momentum distribution in matter
B. Barbiellini (Northeastern University)
TL;DR
This paper presents a variational natural orbital method to calculate electron momentum distributions in matter, incorporating correlation effects beyond free fermion models.
Contribution
It introduces a novel variational approach using two-electron geminals and natural orbital occupancies to improve momentum distribution calculations.
Findings
Successfully incorporates correlation effects beyond free fermion models.
Provides a new variational framework for electron momentum distribution.
Enhances accuracy of electron distribution predictions in matter.
Abstract
A variational method for many electron system is applied to momentum distribution calculations. The method uses a generating two-electron geminal and the amplitudes of the occupancies of one particle natural orbitals as variational parameters. It introduces correlation effects beyond the free fermion nodal structure.
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