Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)

摘要: Abstract The first use of the Gaussian very fast multipole method (GvFMM) for calculating integral derivatives that arise in Coulomb terms density-functional theory (DFT) energy gradients is reported. Tests GvFMM gradient algorithm indicate its accuracy, speed, and near-linear scaling behavior are similar to molecular algorithm. Specifically, 10−8 hartree per Bohr accuracy has been achieved, ratio computational cost found be lower than previous state-of-the-art method.