487 citations · 3.2k across the 72 of their papers we have counts for
6 papers · 1 filter
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…
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…
Tempering stochastic density functional theory
Minh Nguyen, Wenfei Li, Yangtao Li +3
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation…
Tuning the range separation parameter in periodic systems
Wenfei Li, Vojtech Vlcek, Helen Eisenberg +3
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The stand…
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…
High frequency limit of spectroscopy
Vladimir U. Nazarov, Roi Baer
We consider an arbitrary quantum mechanical system, initially in its ground-state, exposed to a time-dependent electromagnetic pulse with a carrier frequency and a slowly var…