Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 15: Poster session I
MM 15.9: Poster
Montag, 7. März 2016, 18:00–20:00, Poster B3
A Compressed Sensing Approach to Select Accurate Atom-Centered Basis Functions for Advanced Density Functional and Quantum Chemistry — •Niklas Menzel1, Chenchen Wang1,2, Luca Ghiringhelli1, Gitta Kutyniok3, and Matthias Scheffler1 — 1Fritz-Haber-Institut der MPG, Berlin, DE — 2University of California, Santa Barbara, USA — 3Technische Universität, Berlin, DE
The choice of basis sets is one of the most important factors in quantum chemical calculations. Commonly used basis sets for advanced exchange-correlation functionals are not sufficiently accurate to represent Kohn-Sham Hamiltonian and its eigenfunctions. This leads to basis set extensions, such as the most famous correlation-consistent basis sets by Dunning. Due to computational costs, such basis sets have been so far used mainly for light atoms and their molecules. We have developed a basis-set selection approach that makes use of compressed sensing (CS), a recently developed signal processing technique, based on l1-norm regularization. As introductory example, we select via our CS-based approach Gaussian basis functions (GTO) from a large pool of various GTOs. The number of chosen GTOs can be tuned. We calculate the total energy for atoms from H to O, and then extend to molecules, e.g. H2, and O2. For H, He, and Li, our total-energy results are within 0.05 % compared with STO-6G energies. Starting from Be, CS selected basis set provide significantly better results than STO-6G, even when only 5 GTOs are considered. Our new approach enables us to determine accurate basis sets for heavier atoms and molecules.