V

Variational 2RDM

Lily Payne

Variational Two-Electron Reduced Density Matrix Theory (v2RDM) is a computational method in many-electron quantum mechanics wherein the electronic structure of a many-electron system is recovered from computation of the two-electron reduced density matrix. The underlying assumption of Hartree-Fock theory; that electrons are statistically independent (uncorrelated) means that it is insufficient for accurately describing the properties and behaviors of many chemical systems. V2RDM is unique amongst other post Hartree-Fock theories in that, rather than attempting to approximate the many-electron wavefunction, it instead capitalizes on the fact that the ground state energy of a many electron system is an exact functional of the 2-RDM.