posted on 2024-07-10, 12:08authored byChristopher Shepard, Ruiyi Zhou, John Bost, Thomas Carney, Yi Yao, Yosuke Kanai
See the supplementary material for calculation of isolated systems using EXX, details on the convergence of the silicon cell with respect to cell size and cutoff energy, determination of the cell size and the cutoff needed for the hydrogen chains, the computational cost of different XC functionals for the hydrogen chains, scaling for 2.0/2.5 a.u. spaced chainwhen using hybrid functionals, and additional comparisons between the length and velocity gauges.