Congratulations to Feizhi Ding for being awarded the Department of Chemistry Travel Award. This award provides funds for students to travel to their alma mater during the 2013-2014 academic year to present their research. The award recognizes students for their excellent performance at the University of Washington and as an excellent spokesperson for the graduate program. Feizhi will now coordinate a time to visit his alma mater, the University of Science and Technology of China.
Congratulations to Feizhi Ding who passed his general exam. Feizhi presented on his work developing efficient methods for solving the real-time time-dependent Hartree-Fock and density functional theory equations. He also discussed his application of these methods to the study of organic photovoltaics in collaboration with Professor Alex Jen’s and Professor David Ginger’s labs at the University of Washington and on surface plasmon resonances in silver nanoparticle chains in collaboration with Assistant Professor Christine Aikens at Kansas State University. Feizhi has earned his Ph.D. candidacy and will be working to bring real-time time-dependence to mutlireference methods.
The Li group welcomes Alessio Petrone, a third-year Ph.D. student at the University of Napoli “Federico II”, from Naples, Italy. Alessio will be with the group through January working on new developments for post-SCF methods.
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 for optimizing wave functions that are higher-energy solutions to the Roothaan-Hall equation. The new guided SCF method is used to optimize ligand field excited states in tetrahedral transition metal complexes, and calculate ΔSCF excitation energies. The excitation energies obtained using this method show a significant improvement over orbital energy differences and the linear response method.
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 Indiana University of Pennsylvania—where he graduated this year with a B.S. in chemistry and a minor in mathematics—David developed a strong background in computational chemistry, taking part in two research projects: one involving the “development of a method to predict the native substrate of structural genomics enzymes utilizing in silico docking and 3D structural alignment” and the other involving the “development of a method to predict relative enzyme efficiencies of a set of similar enzymes through statistical analysis of the theoretical titration curves predicted by THEMATICS”. David was recognized at IUP with a Provost Scholar award and an award for the “Best Computational Science Poster”. A self-taught programer, David is excited to apply his skills in electronic structure theory, mathematics, and computer science to the development of new methods involving coupled cluster theory.
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 hundreds of selected undergraduate students with the opportunity to engage in hands-on research experience at some of the nation’s leading educational institutions.” During the 9-week program, Katherine will work with graduate student David Lingerfelt to apply nonadiabatic molecular dynamics simulations to study the isomerization of azobenzene. Winston joins us from Interlake High School in Bellevue, Washington where he is a member of his school’s math club. Winston will be applying his skills in mathematics, which helped him to win third place at this year’s Vex Robotics World Championship, to the study of the discrete variable representation (DVR) and its application in modeling quantum proton dynamics. Again, welcome Katherine and Winston. Enjoy the beautiful Seattle summer!
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 semiconductor nanocrystals, during the COMP poster session at the ACS meeting.
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.