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.

Ongoing collaborative work with Professors Daniel R. Gamelin and David S. Ginger at the University of Washington have resulted in two new publications: “Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy” and “Ferromagnetic excited-state Mn2+ dimers in Zn1−xMnxSe quantum dots observed by time-resolved magnetophotoluminescence“.

In the first publication, Phu Nguyen performed density functional calculations to investigate the electronic structure of the LUMO of PCPDTBT and PCDTBT, two similar donor/acceptor-type polymers. These materials are of interest for application in organic photovoltaic devices.

In the second publication, Joseph May performed density functional calculations on ZnSe nanocrystals doped with Mn2+ ions to elucidated the microscopic orbital exchange interactions that give rise to ferromagnetic coupling within photoexcited Mn2+—Mn2+ dimers.

Bo Peng’s paper titled “Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots” is now available online in The Journal of Physical Chemistry C. This paper examines the role of nanocrystal shape and crystalline anisotropy on carrier-mediated magnetism in diluted magnetic semiconductor nanocrystals using density functional theory and analytical perturbation theory.