Can I read Density Functional Theory Challenges on EtoBox?

Density Functional Theory Challenges by NikitaPrabhu is a document available to read on EtoBox.

What is Density Functional Theory Challenges about?

This document reviews challenges for density functional theory (DFT). It discusses 5 main challenges: 1) developing functionals that uniformly outperform B3LYP, 2) improving descriptions of reaction barriers and dispersion interactions, 3) understanding the significance of the total energy expression in DFT, 4) addressing delocalization and static correlation errors, and 5) accurately describing two protons separated at infinite distance with one or two electrons (strong correlation). The review provides ba

Author

NikitaPrabhu

Language

EN