79 citations · 134 across the 9 of their papers we have counts for
9 papers
Helical Organic and Inorganic Polymers
S. Hirata, Y. Shigeta, S. S. Xantheas +1
Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set {\it ab initio} electron-correlated methods on an equal…
A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory
Varun Rishi, Ajith Perera, Rodney J. Bartlett
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018…
Computing solvated excited states using fragment-effective-field coupled-cluster perturbation theory with application to the electronic spectra of nucleobases in water
Jason N. Byrd, Robert W. Molt, Rodney J. Bartlett +1
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into indiv…
Predictive coupled-cluster isomer orderings for some SiC () clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks
Jason N. Byrd, Jesse J. Lutz, Yifan Jin +7
The accurate determination of the preferred isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related p…
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory
Jason N. Byrd, Varun Rishi, Ajith Perera +1
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Møller-Plesset partitionin…
Molecular Cluster Perturbation Theory. I. Formalism
Jason N. Byrd, Nakul Jindal, Robert W. Molt +3
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual…