Quantifying and reducing different sources of errors in DFT calculations

Density functional theory (DFT) calculations are ubiquitous in different branches of chemistry and physics. While in principle, DFT is an exact theory, in practice, it must rely on approximations. In this talk, I will describe a set of approaches for disentangling different sources of errors in approximate DFT calculations. I will discuss how errors in approximate molecular geometries [1] and approximate electronic densities [2–4] affect the overall accuracy of DFT calculations. Then I will explain how these insights can be used to improve the performance and to reduce the cost of DFT calculations with implications for both molecules and surfaces.


[1] S. Vuckovic and K. Burke, ArXiv:2007.15076 [Physics] (2020).
[2] M.-C. Kim, E. Sim, and K. Burke, Phys. Rev. Lett. 111, 073003 (2013).
[3] S. Vuckovic, S. Song, J. Kozlowski, E. Sim, and K. Burke, J. Chem. Theory Comput. 15, 6636 (2019).
[4] S. Song, E. Sim, S. Vuckovic, and K. Burke, ArXiv:2008.01261 [Physics] (2020).