March 27, 2014
Feizhi Ding's paper published early last year titled “An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory” was selected for the The Journal of Chemical Physics 2013 Editors’ Choice Collection. From the JCP's website:
The Editors at The Journal of Chemical Physics facilitate publication of the most innovative and influential articles in the field of Chemical Physics each year. In the following collection, the Editors have selected a few of the many notable JCP articles published in 2013 that present ground-breaking research. This collection represents only a small fraction of the critical research published in JCP in 2013 and is representative of the broad cross-section of topics that the journal covers. These seminal articles are freely available online until the end of 2014.
This paper was a collaborative work with Ben Van Kuiken of the Khalil group and Bruce Eichinger at the University of Washington. 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 free until the end of 2014 and was selected as one of JCP's Research Highlights last year.