August 13, 2015

Modeling X-ray excitations with Coupled Cluster Theory

The recently implemented energy-specific formulation of equation-of-motion coupled cluster theory (ES-EOM-CC) allows for the direct calculation of high energy excitations. It is now possible to calculate Rydberg and core excitations within the coupled cluster framework using solutions to CIS as initial guesses. This technique is also applicable to the partitioned equation-of-motion perturbation theory approach (P-EOM-MBPT2), […]

June 5, 2014

Joseph’s paper on midgap excitations is now online

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.

March 27, 2014

Feizhi’s paper on calculating dynamical hyperpolarizabilities chosen for the JCP 2013 Editors’ Choice Collection

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 […]

February 3, 2014

David Lingerfelt’s first-ever publication just accepted!

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’s paper on a guided SCF method for excited state wave function optimizations is now online

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 […]