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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…
physics.chem-ph2021★ 12 cited
Stochastic Density Functional Theory: Real- and Energy-Space Fragmentation for Noise Reduction
Ming Chen, Roi Baer, Daniel Neuhauser +1
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the K…