August 16, 2013
Bo Peng’s paper, titled “A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes”, was accepted into the Journal of Chemical Theory and Computation and is now available online. The paper describes a new method that uses an eigenspace update-and-following idea to improve the SCF method […]
July 16, 2013
The Li group welcomes incoming chemistry graduate student David Williams-Young to the group for the summer quarter. David is a recipient of one of the University of Washington’s Early Bird Research Assistantships for Summer 2013, which provides research funding to students looking to get an early jump on their graduate research. As an undergraduate at […]
July 1, 2013
The Li group welcomes Katherine Lacy and Winston Wright to the lab. Katherine joins us from Willamette University in Salem, Oregon where she is a junior in the mathematics department with a minor in chemistry. Katherine joins the group as part of the Amgen Scholars Summer Research Program in Science and Biotechnology. The program “provides […]
April 25, 2013
Congratulations, Joseph! Joseph 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 2013 ACS National Meeting in Indiana. Joseph will receive financial support to present his poster titled, Theoretical investigation of ion diffusion pathways in II-VI […]
March 19, 2013
Josh Goings’ first paper since joining the group (and first paper ever!) was just accepted for publication in Advances in Quantum Chemistry. The paper is titled “Accelerating Wavefunction Optimization using Quasi-Newton DIIS” and presents a new method for wavefunction optimization that incorporates the direct inversion in the iterative subspace algorithm.
March 15, 2013
The group’s productive start to the new year continues: two new publications have now been accepted! Feizhi Ding was part of a collaborative work with Alex K.-Y. Jen’s group at the University of Washington that resulted in a publication titled “Solution-Processible Highly Conducting Fullerenes” in Advanced Materials. Feizhi provided DFT calculations to probe detailed information […]
March 12, 2013
Congratulations to the newly-minted Dr. Sean Fischer who successfully defended his Ph.D. dissertation titled “Hopping Around: Development of Methods for the Simulation of Non-Adiabatic Dynamics in Large Molecular Systems”. Sean will continue his work for the next quarter as a postdoctoral researcher in the group.
March 7, 2013
Congratulations to Bo Peng and Jeremy Lehner for passing the departmental second-year exam. Bo presented his work on anisotropic exchange splittings in transition-metal-doped II-VI semiconducting nanocrystals. Jeremy presented his work on geometry optimization, discussing a modification to the rational function optimization for transition state optimizations.