36 citations · 45 across the 5 of their papers we have counts for
5 papers
The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applications
Marcel David Fabian, Nina Glaser, Gemma C. Solomon
The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated -electron systems, and its current…
Compact Gaussian basis sets for stochastic DFT calculations
Marcel David Fabian, Eran Rabani, Roi Baer
This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies show…
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…
Stochastic density functional theory
Marcel David Fabian, Ben Shpiro, Eran Rabani +2
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range o…