April 30, 2015

Bo wins ACS Chemical Computing Group Award

Congratulations, Bo! Bo is one of five recipients of the Chemical Computing Group (CCG) and the American Chemical Society’s (ACS) Division of Computers in Chemistry (COMP) Excellence Award for the Fall 2015 ACS National Meeting in Denver. Bo will receive financial support to present his poster about energy-specific EOM-CCSD applied to X-ray spectroscopy during the […]

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 […]

April 2, 2015

Malte receives the Mary Gates Research Scholarship

Congratulations to our undergraduate student Malte for winning the Mary Gates Research Scholarship! This is a very competitive scholarship awarded to promising undergraduate researchers are UW. Malte is currently working on modeling ion diffusion in quantum dot nanocrystals in order to better understand lithium ion batteries. As part of the scholarship he will be presenting […]

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 […]