Tag: TDDFT

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 […]


March 15, 2013

Two new fullerene-related publications now available online!

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 […]


February 13, 2013

The group’s first publication of the year now online

The group’s first publication of the new year is now available online. Feizhi Ding was part of a collaborative work with Ben Van Kuiken of the Khalil group and Bruce Eichinger at the University of Washington that resulted in a publication titled “An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory” […]


July 31, 2012

Feizhi’s paper on bridge-mediated electron transfer mechanisms is now available

Feizhi Ding and Craig Chapman’s paper, titled “Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study,” was just published in the Journal of Chemical Physics. This paper presents the results of using full Ehrenfest dynamics with nuclear motion to probe the dynamics of electron transfer in a donor-bridge-acceptor polyene dye scaffold. The paper is […]


June 1, 2012

Farewell, Wenkel

Today, the Li group says farewell to Dr. Wenkel Liang, who successfully defended his Ph.D. dissertation titled “From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theory and Applications” last month. Wenkel joined the research group in 2004 and has worked on numerous application and development projects resulting in 18 publications […]