76 citations · 140 across the 4 of their papers we have counts for
4 papers
Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory
Yael Cytter, Aditya Nandy, Akash Bajaj +1
Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-me…
Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism
Yael Cytter, Eran Rabani, Daniel Neuhauser +3
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense ma…
Stochastic Density Functional Theory at Finite Temperatures
Yael Cytter, Eran Rabani, Daniel Neuhauser +1
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to th…
Stochastic Optimally-Tuned Ranged-Separated Hybrid Density Functional Theory
Daniel Neuhauser, Eran Rabani, Yael Cytter +1
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scal…