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5 papers · 2 filters
Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
Avdhoot Datar, Devin A. Matthews
One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been fou…
Embedded, micro-interdigitated flow fields in high areal-loading intercalation electrodes towards seawater desalination and beyond
Vu Q. Do, Erik R. Reale, Irwin C. Loud +4
Faradaic deionization (FDI) is a promising technology for energy-efficient water desalination using porous electrodes containing redox-active materials. Herein, we demonstrate for…
Open-shell Tensor Hypercontraction
Tingting Zhao, Megan Simons, Devin A. Matthews
The extension of least-squares tensor hypercontracted second- and third-order Møller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important…
Transition moments for STEOM-CCSD with core triples
Megan Simons, Devin A. Matthews
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) wh…
Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
Avdhoot Datar, Saisrinivas Gudivada, Devin A. Matthews
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge…