On basis set optimisation in quantum chemistry
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Abstract: In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other based on the ground-state energy. The performance of these two criteria are then numerically tested and compared on a parametrized eigenvalue problem, which corresponds to a one-dimensional toy version of the ground-state dissociation of a diatomic molecule.
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Cites work
- Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
- Gaussian Approximations, to Wave Functions
- scientific article; zbMATH DE number 897641 (Why is no real title available?)
- Introduction to vector quantization and its applications for numerics
- Julia: a fresh approach to numerical computing
- On the approximation of electronic wavefunctions by anisotropic Gauss and Gauss-Hermite functions
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