2 papers
cond-mat.mtrl-sci2022
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…
cond-mat.mtrl-sci2019
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…