Patrick J. Lestrange

TL;DR: Real-time time-dependent electronic structure theory has been used to study a wide variety of spectroscopic properties and electronic responses to intense external electromagnetic fields, complex environments, and open quantum systems as discussed by the authors.

TL;DR: This paper presents an energy-specific non-Hermitian eigensolver that is able to obtain high-energy excited states (e.g., XAS K-edge spectrum) at low computational cost and introduces an improved trial vector for iteratively solving the EOM-CCSD equation with a focus on high- energy eigenstates.

TL;DR: This work is a calibration of the ability of existing DFT kernels and basis sets to reproduce experimental K-edge excitation energies and focuses on six commonly used density functionals and various triple-ζ basis sets.

TL;DR: The excited state structural dynamics of NiTMP prior to thermal relaxation are examined and a short-lived transient signal is assigned to the spectroscopic signature of the Ni(I) species, resulting from intramolecular charge transfer on a time scale that has eluded previous synchrotron studies.

TL;DR: The Chronus Quantum (ChronusQ) as discussed by the authors software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory.