February 13, 2013

The group’s first publication of the year now online

The group’s first publication of the new year is now available online. Feizhi Ding was part of a collaborative work with Ben Van Kuiken of the Khalil group and Bruce Eichinger at the University of Washington that resulted in a publication titled “An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory” in The Journal of Chemical Physics. Feizhi employed time-domain TDDFT using the MMUT algorithm for electron dynamics developed by Xiaosong to obtain the time-dependent dipole response of a system perturbed by a monochromatic wave. By fitting each order of the time-dependent dipole response to sinusoidal waves with harmonic frequencies, he was able to obtain the corresponding (hyper)polarizabilities. The paper is now available online and was selected as one of JCP's Research Highlights.