Explicitly Correlated Gaussian Basis Approach to Periodic Systems

• URL: http://arxiv.org/abs/2605.12781v1
• Date: Tue, 12 May 2026 21:50:41 GMT
• Title: Explicitly Correlated Gaussian Basis Approach to Periodic Systems
• Abstract summary: We develop closed-form expressions for variational calculation of the electronic structure of periodic solids using a basis of explicitly correlated Gaussians (ECGs)<n>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.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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