Stochastic sampling of a wavefunction expansion can avoid the need to store lengthy CI expansions, while still managing to accurately extract both important static and dynamic properties of strongly correlated molecules. Combining this with a procedure to obtain isolated excited states, as well as orbital optimizations for large molecules, gives rise to a powerful technique for correlated photochemistry. Extensions to both heavy element chemistry, as well as explicit dynamic correlation contributions will also be demonstrated. If time, we will also look into the use of quantum chemical approaches to correlation problems in the solid state, where reaching the thermodynamic limit poses additional challenges compared to gas phase chemistry.

Stochastic quantum chemistry for strong correlation

251st National Meeting (2016)

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