699 citations · 829 across the 4 of their papers we have counts for
4 papers · 1 filter
A time-dependent density functional theory protocol for resonant inelastic X-ray scattering calculations
Daniel R. Nascimento, Elisa Biasin, Benjamin Poulter +3
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a c…
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…
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…
Spatial and spin symmetry breaking in semidefinite-programming-based Hartree-Fock theory
Daniel R. Nascimento, A. Eugene DePrince
The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [Phys. Rev. A 89, 010502(R)…