Hybrid grid/basis set discretizations of the Schrödinger equation
We present a new kind of basis function for discretizing the Schrödinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a grid and combine advantages of both grid and basis set approache...
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| Published in | The Journal of chemical physics Vol. 147; no. 24; p. 244102 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
United States
28.12.2017
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| Online Access | Get more information |
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| Summary: | We present a new kind of basis function for discretizing the Schrödinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a grid and combine advantages of both grid and basis set approaches. They are orthogonal, infinitely smooth, symmetric, polynomially complete, and with a high degree of locality. Because they are formed from Gaussians, they are easily combined with traditional atom-centered Gaussian bases. We also introduce diagonal approximations that dramatically reduce the computational scaling of two-electron Coulomb terms in the Hamiltonian. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.5007066 |