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| Format: | Preprint |
| Published: |
2026
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| Online Access: | https://arxiv.org/abs/2605.12781 |
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| _version_ | 1866910214140198912 |
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| author | Varga, Kalman |
| author_facet | Varga, Kalman |
| contents | Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are constructed by summing shifted correlated Gaussians over all composite lattice translations, where a generalized unfolding theorem reduces the resulting double lattice sum to a single sum through a unified computational framework for overlap, kinetic energy, and Coulomb potential operators. The formalism has been validated through application to an infinite one-dimensional hydrogen chain, where the ground-state energy per atom computed in the thermodynamic limit is shown to agree with finite-chain results extrapolated by other many-body methods. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_12781 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Explicitly Correlated Gaussian Basis Approach to Periodic Systems Varga, Kalman Quantum Physics Chemical Physics Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are constructed by summing shifted correlated Gaussians over all composite lattice translations, where a generalized unfolding theorem reduces the resulting double lattice sum to a single sum through a unified computational framework for overlap, kinetic energy, and Coulomb potential operators. The formalism has been validated through application to an infinite one-dimensional hydrogen chain, where the ground-state energy per atom computed in the thermodynamic limit is shown to agree with finite-chain results extrapolated by other many-body methods. |
| title | Explicitly Correlated Gaussian Basis Approach to Periodic Systems |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2605.12781 |