699 citations · 700 across the 6 of their papers we have counts for
Showing 2020Show all
2 papers · 1 filter
physics.comp-ph2020★ 1 cited
Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations
Eric J. Bylaska, Duo Song, Nicholas P. Bauman +3
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane…
physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…