79 citations · 299 across the 21 of their papers we have counts for
21 papers
Photoassociation of ultracold long-range polyatomic molecules
Marko Gacesa, Jason N. Byrd, Jonathan Smucker +2
We explore the feasibility of optically forming long-range tetratomic and larger polyatomic molecules in their ground electronic state from ultracold pairs of polar molecules align…
Leveraging the Super Instruction Architecture to Develop Massively Parallel Computational and Environmental Chemistry Applications
Jason N. Byrd, Stephen E. Masters, Douglas S. Burns +2
The task of developing high performing parallel software must be made easier and more cost effective in order to fully exploit existing and emerging large scale computer systems fo…
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…
Computationally efficient double hybrid density functional theory using dual basis methods
Jason N. Byrd, John A. Montgomery
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP…