Quantifying and reducing different sources of errors in DFT calculations

ORAL

Abstract

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).

*SV acknowledges funding from the Rubicon project (019.181EN.026), which is financed by the Netherlands Organisation for Scientific Research (NWO). KB acknowledges funding from NSF (CHEM 1856165). SS and ES were supported by the grant from the Korean Research Foundation (2020R1A2C2007468).

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Presenters

  • Stefan Vuckovic

    • University of California, Irvine

Authors

  • Stefan Vuckovic

    • University of California, Irvine

  • Suhwan Song

    • Chemistry, Yonsei University
    • Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea

  • Eunji Sim

    • Chemistry, Yonsei University
    • Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea

  • Kieron Burke

    • University of California, Irvine