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Quantum Chemistry

A viewpoint on population analyses

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Authors: Ernest R. Davidson, Aurora E. Clark

Year

2021

Paper ID

13693

Status

Peer-reviewed

Abstract Read

~2 min

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Abstract

AbstractPopulation analyses have become an indispensable tool to computational chemists. Yet implementation within popular quantum chemistry software can hide the interesting philosophical choices made when partitioning the electron density into atomic contributions. There is further historical context that has significantly influenced common conceptions of chemical bonding and reactivity. This work reviews select aspects of orbital and spatial decomposition schemes of the density matrix, pointing out essential linear algebraic considerations and associated tools of shared interest to us and Prof Mayer.

Why This Paper Matters

This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
It adds a 2021 reference point for readers tracking recent quantum research.
AbstractPopulation analyses have become an indispensable tool to computational chemists.

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References & Citation Signals

[1] DOI https://doi.org/10.1002/qua.26860 [2] Publisher https://doi.org/10.1002/qua.26860

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