Variational two-particle reduced density matrix (v2RDM) theory has shown great potential for treating strong correlation in finite molecular systems. However, the v2RDM calculations are not size extensive, thus treating extended systems by extrapolating results from finite-cluster calculations is problematic. As such, we consider the efficacy of periodic v2RDM calculations for approaching the thermodynamic limit.

Variational two-particle reduced density matrix calculations on period systems

ACS Spring 2022

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