Wednesday, June 21, 2017

Illuminating a better way to calculate excitation energy

Researchers have demonstrated 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.

from Geochemistry News -- ScienceDaily

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