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Multisliced gausslet basis sets for electronic structure
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DOI：10.1103/PhysRevB.99.081110.png)
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Abstract
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We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced waveletlike smooth orthogonal functions. We adapt the gausslets to particular systems using one-dimensional (1D) coordinate transformations, putting more basis functions near the nuclei, while maintaining orthogonality. Three-dimensional basis functions are composed out of products of the 1D functions in an efficient way called multislicing. We demonstrate these bases with both Hartree-Fock and density matrix renormalization group calculations on hydrogen chain systems. With both methods, we can go to higher accuracy in the complete basis set limit than is practical for conventional Gaussian basis sets, with errors near 0.1 mH per atom.
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