DensityCorrected Density Functional Theory
In the early days of DFT, nonselfconsistent KohnSham energy was often
evaluated upon HartreeFock (HF) densities as a way to test new
approximations. This method was called HFDFT. It has been discovered
that in some cases, HFDFT actually gave more accurate answers when compared
to selfconsistent DFT calculations.
By using a scheme proposed on Ref. 141, we found that DFT calculations
can be categorized into two different types of calculations. First we
decompose the error of an approximate functional into two parts: error
from the functional (functional error), and error from the density
(densitydriven error). For most calculations, functional error is
dominant, and here selfconsistent DFT is usually better than nonself
consistent DFT on more accurate densities (which we call density
corrected DFT (DCDFT)).
Unlike these 'normal' calculations, there is a class of calculations
where the densitydriven error is much larger, so DCDFT give better a
result than selfconsistent DFT . We classify these calculations as
'abnormal'. HFDFT is a simple implementation of DCDFT and we found
that a small HOMOLUMO gap is an indicator of abnormal calculation,
thus, HFDFT would perform better in such cases.
We are trying to determine which are abnormal cases among wellknown
problematic cases in DFT, and applying DCDFT to solve these challenging
problems.
Publications
10 results
[191]  Halogen and Chalcogen Binding Dominated by DensityDriven Errors Kim, Yeil; Song, Suhwan; Sim, Eunji; Burke, Kieron, The Journal of Physical Chemistry Letters 10, 295–301 (2019).

[189]  Quantifying Density Errors in DFT Eunji Sim, Suhwan Song, and Kieron Burke, J. Phys. Chem. Lett 9, 63856392 (2018).

[180]  Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes Suhwan Song, MinCheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen and Kieron Burke, Journal of Chemical Theory and Computation 14, 23042311 (2018).

[173]  The Importance of being Inconsistent Wasserman, Adam, Nafziger, Jonathan, Jiang, Kaili, Kim, MinCheol, Sim, Eunji and Burke, Kieron, Annual Review of Physical Chemistry 68, 555581 (2017).

[166]  Improved DFT Potential Energy Surfaces via Improved Densities Kim, MinCheol, Park, Hansol, Son, Suyeon, Sim, Eunji and Burke, Kieron, J. Phys. Chem. Lett. 6, 38023807 (2015).

[149]  Ions in solution: Density corrected density functional theory (DCDFT) Kim, MinCheol, Sim, Eunji and Burke, Kieron, The Journal of Chemical Physics 140, 18A528 (2014).

[141]  Understanding and reducing errors in density functional calculations MinCheol Kim, Eunji Sim and Kieron Burke, Phys. Rev. Lett. 111, 073003 (2013). [supplementary information]

[131]  Communication: Avoiding unbound anions in density functional calculations MinCheol Kim, Eunji Sim and Kieron Burke, J. Chem. Phys. 134, 171103 (2011).

[127]  Finding electron affinities with approximate density functionals Lee, Donghyung and Burke, Kieron, Molecular Physics 108, 26872701 (2010).

[126]  Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory Lee, Donghyung, Furche, Filipp and Kieron Burke, J. Phys. Chem. Lett. 1, 21242129 (2010).

Funding
We graciously acknowledge support from the global research network grant (No. NRF
2010220C00017), the national research foundation [2012R1A1A2004782 (E. S.)], and NSF CHE1112442.