June 5, 2014
One of Joseph’s last submitted papers, “Tunable Mid-Gap Excitations in Co2+-doped ZnO Quantum Dots: Effect of Excited State Structural Relaxation” has been accepted to the Journal of Physical Chemistry C. The paper studies midgap excitations within Co2+-doped ZnO quantum dots using Density Functional Theory.
April 14, 2014
Congratulations to Patrick Lestrange, a second-year graduate student, on the acceptance of his paper titled “Density of States Guided Møller-Plesset Perturbation Theory” in the Journal of Chemical Theory and Computation. This paper describes a method designed to compute the correlation energy correction for large systems with high density of states, such as polymers and nanostructures. […]
March 27, 2014
Feizhi Ding’s paper published early last year titled “An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory” was selected for the The Journal of Chemical Physics 2013 Editors’ Choice Collection. From the JCP’s website: The Editors at The Journal of Chemical Physics facilitate publication of the most innovative and influential articles […]
March 25, 2014
Ongoing collaborative work with Professors Daniel R. Gamelin and David S. Ginger at the University of Washington have resulted in two new publications: “Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy” and “Ferromagnetic excited-state Mn2+ dimers in Zn1−xMnxSe quantum dots observed by time-resolved magnetophotoluminescence“. In the first publication, Phu Nguyen […]
February 3, 2014
David Lingerfelt’s paper titled “Dynamical Investigations of Inhomogenous Vibrational Broadening in Diluted Magnetic Semiconductor Nanocrystals” was just accepted for publication in the Journal of Physical Chemistry C. This is David’s first publication in the Li group and his first-ever publication in a peer-reviewed journal. Congratulations David! The paper presents a method for simulating finite-temperature, inhomogenously […]
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 […]
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 […]