Tag: method development

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), […]

April 14, 2014

Patrick’s first publication in the Li group now online

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’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 […]

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 19, 2013

Josh’s paper on accelerating wave function optimizations just accepted

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.