Reconstruction of the On-Top Two-Electron Density from Natural Orbitals and Their Occupation Numbers
Jerzy Cioslowski, Krzysztof Strasburger
TL;DR
This paper shows how to reconstruct the on-top two-electron density using natural orbitals and their occupation numbers, offering a new way to validate electronic structure theories.
Contribution
A novel method to reconstruct the on-top two-electron density from natural orbitals and their occupation numbers is introduced.
Findings
Spatial derivatives of natural orbitals at nodal surfaces encode information about the on-top two-electron density.
The reconstruction becomes exact with an infinite number of nodal surfaces and a multiplicative constant derived from NOs and their occupation numbers.
This method provides a new consistency check for electronic structure formalisms using natural orbitals.
Abstract
Spatial derivatives of the natural orbitals (NOs) at their nodal surfaces are shown to encode information about the on-top two-electron density Φ2(r⃗) in an approximate manner. This encoding, which becomes exact at the limit of an infinite number of nodal surfaces, allows the reconstruction of Φ2(r⃗) up to a multiplicative constant that can be retrieved from an identity involving the NO in question and its occupation number. This reconstruction provides a new consistency check for electronic structure formalisms, such as the one-electron reduced density matrix theory, that employ NOs as primary quantities.
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Taxonomy
TopicsAdvanced Chemical Physics Studies · Electron and X-Ray Spectroscopy Techniques · Inorganic Fluorides and Related Compounds