Achievement

Physics trainee David Strubbe is developing a new method for time-dependent density-functional theory calculations of non-linear optics in liquid chloroform. He has added this technique to the computer program Octopus, and done a detailed study of the properties of the gas-phase molecule as a function of basis set, geometry, and confinement. Chemists try to synthesize non-linear optical materials made from organic molecules. Properties are 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. This work is a collaboration with researchers from the University of the Basque Country, San Sebastián, Spain, and the University of Washington.