In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schr¨odinger equation. Example calculations for small molecules are given to show the validity of the method.
CITATION STYLE
Markvoort, A. J., Pino, R., & Hilbers, P. A. J. (2001). Interpolating wavelets in kohn-sham electronic structure calculations. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 2073, pp. 541–550). Springer Verlag. https://doi.org/10.1007/3-540-45545-0_63
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