166 citations · 1.1k across the 22 of their papers we have counts for
3 papers · 1 filter
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd +1
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common is…
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
Andreas Grüneis, James J. Shepherd, Ali Alavi +2
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order Møller-Plesset perturbation…
Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
James J. Shepherd, Andreas Grüneis, George H. Booth +2
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in method…