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physics.chem-ph2021★ 5 cited
Linear scalability of density functional theory calculations without imposing electron localization
Marcel David Fabian, Ben Shpiro, Roi Baer
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. How…
physics.chem-ph2021
Forces from stochastic density functional theory under nonorthogonal atom-centered basis sets
Ben Shpiro, Marcel David Fabian, Eran Rabani +1
We develop a formalism for calculating forces on the nuclei within the linear-scaling stochastic density functional theory (sDFT) in a nonorthogonal atom-centered basis-set represe…