Illuminating a Better Way to Calculate Excitation Energy

In a new study appearing this week in The Journal of Chemical Physics, researchers demonstrate a new method to calculate excitation energies. They used a new approach based on density functional methods, which use an atom-by-atom approach to calculate electronic interactions. By analyzing a benchmark set of small molecules and oligomers, their functional produced more accurate estimates of excitation energy compared to other commonly used density functionals, while requiring less computing power.

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