November 17, 2014
Xiaosong’s 100th publication has just been accepted to The Journal of Chemical Physics. Starting in 1999, Xiaosong has published papers focused on a variety of topics such as wave function and geometry optimization, electronic and nuclear dynamics, and various types of spectroscopies. This most recent paper is especially exciting because it focuses on spin dynamics, […]
November 17, 2014
Josh recently investigated different N5 approximations to the traditional N6 scaling EOM-CCSD. The MBPT based variation was consistently better at describing Rydberg excitations while EOM-CC2 was able to resolve valence excitations more accurately. The paper is titled “Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations” and is published in […]
September 26, 2014
Alessio and David L have recently put out a paper investigating electron and hole transport in push/pull polymers with RT-TDDFT. The paper was recently accepted by Physical Chemistry Chemical Physics and focuses on the exciton lifetime and propagation in several different donor/acceptor block copolymers.
July 25, 2014
Sean, David L, and Joseph have just put out a paper investigating the photoionization of Mn2+-doped ZnO quantum dots. The article investigates non-radiative decay in these structures using surface hopping non-adiabatic dynamics. The paper is titled “Non-adiabatic Molecular Dynamics Investigation of Photoionization State Formation and Lifetime in Mn2+-Doped ZnO Quantum Dots” and appears in Phys. […]
June 30, 2014
Feizhi’s most recent paper, “Quantum coherent plasmon in silver nanowires: A real-time TDDFT study“, has been accepted to the Journal of Chemical Physics. The paper approaches the common classical concept of the plasmon from a quantum perspective. Excitations along different axes of these 1D nanostructures are investigated and coherent wave packets are studied using real-time […]
June 5, 2014
One of Joseph’s last submitted papers, “Tunable Mid-Gap Excitations in Co2+-doped ZnO Quantum Dots: Effect of Excited State Structural Relaxation” has been accepted to the Journal of Physical Chemistry C. The paper studies midgap excitations within Co2+-doped ZnO quantum dots using Density Functional Theory.
April 14, 2014
Congratulations to Patrick Lestrange, a second-year graduate student, on the acceptance of his paper titled “Density of States Guided Møller-Plesset Perturbation Theory” in the Journal of Chemical Theory and Computation. This paper describes a method designed to compute the correlation energy correction for large systems with high density of states, such as polymers and nanostructures. […]
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 […]