Achievement

Physics trainee David Strubbe developed a new method of improving density-functional theory calculations. He developed an ab initio method of calculating local-field factors for non-linear optics in condensed phases, explained the increase in the magnitude of the non-linear optical susceptibility of chloroform from the gas to the liquid phase, and performed precise calculations of its non-linear optical properties for comparison to smaller, localized basis sets. Chemists try to synthesize new non-linear optical materials made from organic molecules. Their properties are generally measured in solutions using chloroform. Our implementation will allow us to do the first such calculations for a liquid, and can reveal the effect of the solution environment on the non-linear properties of the molecules, give accurate values for the solvent to compare with experimental reference data used for calibration, and check the accuracy of approximations used to extract results from the experiments.