Tensorized orbitals for computational chemistry
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866917244676603904 |
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| author | Jolly, Nicolas Fernández, Yuriel Núñez Waintal, Xavier |
| author_facet | Jolly, Nicolas Fernández, Yuriel Núñez Waintal, Xavier |
| contents | Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional Coulomb integrals from these orbitals. Here we use tensor network techniques to construct representations of orbitals that essentially lift these technical constraints. We show that a large class of orbitals can be put into ``tensorized'' form including the Gaussian orbitals, Slater orbitals, linear combination thereof as well as new orbitals beyond the above. Our method provides a path for building more accurate and more compact basis sets beyond what has been accessible with previous technology. As an illustration, we construct optimized tensorized orbitals and obtain a 85% reduction of the error on the energy of the $H_2$ molecules with respect to a reference double zeta calculation (cc-pvDz) of the same size. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2308_03508 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Tensorized orbitals for computational chemistry Jolly, Nicolas Fernández, Yuriel Núñez Waintal, Xavier Strongly Correlated Electrons Chemical Physics Computational Physics Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional Coulomb integrals from these orbitals. Here we use tensor network techniques to construct representations of orbitals that essentially lift these technical constraints. We show that a large class of orbitals can be put into ``tensorized'' form including the Gaussian orbitals, Slater orbitals, linear combination thereof as well as new orbitals beyond the above. Our method provides a path for building more accurate and more compact basis sets beyond what has been accessible with previous technology. As an illustration, we construct optimized tensorized orbitals and obtain a 85% reduction of the error on the energy of the $H_2$ molecules with respect to a reference double zeta calculation (cc-pvDz) of the same size. |
| title | Tensorized orbitals for computational chemistry |
| topic | Strongly Correlated Electrons Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2308.03508 |