Work

Reconstruction of the On-Top Two-Electron Density from Natural Orbitals and Their Occupation Numbers

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide Spatial derivatives of the natural orbitals (NOs) at their nodal surfaces are shown to encode information about the on-top two-electron density Φ 2 ( r⃗ ) in an approximate manner. This encoding, which becomes exact at the limit of an infinite number of nodal surfaces, allows the reconstruction of Φ 2 ( 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c00024

Authors: Jerzy Cioslowski, Krzysztof Strasburger

Institutions: University of Szczecin, Max Planck Institute for the Physics of Complex Systems, Wrocław University of Science and Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Max-Planck-Gesellschaft, Narodowe Centrum Nauki