Derives closed-form matrix elements for explicitly correlated Gaussian basis in periodic systems and validates on infinite 1D hydrogen chain.
Absorbing the constantP i βi|si|2 into an overall normalization, the exponent of ψ becomes − 1 2 X i,j Aij ri · rj − X i βi|ri|2 + 2 X i βi ri · si
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Explicitly Correlated Gaussian Basis Approach to Periodic Systems
Derives closed-form matrix elements for explicitly correlated Gaussian basis in periodic systems and validates on infinite 1D hydrogen chain.