Tackling the Long-Standing Energy Gap Problem in Kohn-Sham Density Functional Theory
Jeng-Da Chai Associate Professor / Department of Physics Tackling the Long-Standing Energy Gap Problem in Kohn-Sham Density Functional Theory Over the past two decades, Kohn-Sham density functional theory (KS-DFT) has been one of the most popular theoretical methods for the study of the ground-state properties of large electronic systems. Although the essential ingredient of KS-DFT, the exact exchange-correlation (XC) energy functional Exc[r], has not been known, functionals based on the local density approximation (LDA) and generalized gradient approximations (GGAs), are reasonably accurate for properties governed by short-range XC effects, and…
