Category: Publications

April 16, 2015

How stable is your GHF wave function?

Josh and Feizhi have recently published a paper on the stability of generalized Hartree-Fock (GHF) wave functions. During the solution of a variational problem it is possible to converge to a higher energy minima instead of the global minima. Whenever possible, the stability of the wave function should be confirmed. If the wave function is […]

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, […]