Accuracies of DFT quadrature methods for thermochemical properties - fixed vs. adaptive grid schemes
Andreas Hesselmann
Institut für Theoretische Chemie, UniversitÃĪStuttgart, Stuttgart, Germany
Mercredi 25 Janvier 2023, 11h00
Kohn-Sham DFT methods are conventionally implemented by using numerical integration techniques to compute the exchange-correlation energy and its derivatives. However, brute force grid based methods (based on Becke's fuzzy cell method in which the molecular volume is decomposed into atomic contributions) can become very expensive due to the enormous number of grid points per atom. Therefore, a number of grid running methods have been developed to enhance the efficiency of the numerical quadrature.
In this talk the two main branches of methods, fixed and adaptive grid pruning methods, will be presented and their performance regarding efficiency vs. accuracy will be analyzed for a number of thermochemical properties [1].
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References :
[1] A. Hesselmann, H.-J. Werner, and P. Knowles, J. Chem. Phys. 2022, 157, 234106.