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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.

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Vibrational Spectrum

Jill Belluomini

Spectroscopy studies how light and matter interact with one another. Specifically, spectroscopy reveals the properties of matter by exposing it to electromagnetic radiation and observing this light-matter interaction. This observation takes the form of a spectrum that depicts this interaction as a function of the light’s energy. In vibrational spectroscopy, electromagnetic radiation, typically in the infrared region, is interpreted as an oscillating electromagnetic field that resonantly excites the matter’s bound electrons from the ground state to excited vibrational states.

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