Project Grant 2154831

Professor Weitao Yang of Duke University will receive $150,000 from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) to develop density functional theory methods for accurate prediction of energy, charge distributions, and optical spectroscopy for large complex systems. Yang and his research group will focus on eliminating delocalization error using localized orbital scaling corrections, exploring how excited state information can be obtained from ground state density functional theory calculations, and reducing static correlation error through localized orbital scaling corrections and multi-reference density functional theory based on linear response theory. The computational software developed under this award will be made freely available. This one-year project grant will support work with potential broad applications in biology, chemistry, physics, engineering, and nanoscience.