Category: Publications

March 6, 2015

Paper on exciton dynamics in silver nanowires published online

A recently published paper,”Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays,” focuses on exciton dynamics, transfer, and decay in silver nanowires. One silver nanowire was initially excited and then coupled to a second nanowire with varying separation distances between them. The electronic density of the total system was then propagated in […]

January 21, 2015

Feizhi and David’s paper on non-equilibrium TD-PCM is now online.

The group’s first publication of 2015 details work in an area we have been interested in for some time: including environmental response in our simulations. The Polarizable Continuum Model (PCM) is often used to account for the dielectric response of the media surrounding the molecule of interest. Previous attempts at time-dependent PCM only accounted for […]

December 4, 2014

Two recent publications are now available online

Josh Goings and Feizhi Ding published a paper in the Journal of Chemical Physics titled “Ab Initio Non-Relativistic Spin Dynamics“. The Generalized Hartree-Fock density was coupled to a magnetic field and propagated in real time. This was a non-relativist two-component spinor method, called TDN2C. This method allows for the resolution of non-collinear electron spins precessing […]

November 17, 2014

Congratulations to Xiaosong on his 100th publication!

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’s paper on approximations to EOM-CC is now online

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’s Push/Pull Chromophore paper is now online!

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

The dynamics paper on photoionization of ZnO quantum dots is now online

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 paper on silver nanowire plasmons is now online

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 […]