ArticleThe journal of physical chemistry. A2024
Wannier Function Localization Using Bloch Intrinsic Atomic Orbitals.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages.Journal of chemical theory and computation · 2026Article
- Quantum computation of the electronic structure of some prototype solids.Scientific reports · 2025Article
- Convergence and Properties of Intrinsic Bond Orbitals in Solids.Journal of chemical theory and computation · 2025Article
- Wannier functions of defective photonic crystals with broken translational symmetry.Scientific reports · 2025Article
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Authors and funding
2 authors.
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Abstract
We extend the intrinsic atomic orbital (IAO) method for the localization of molecular orbitals to calculate well-localized generalized Wannier functions in crystals in the spirit of the Pipek-Mezey method. We furthermore present a one-shot diabatic Wannierization procedure that aligns the phases of the Bloch functions, providing immediate Wannier localization, which serves as an excellent initial guess for optimization. We test our Wannier localization implementation on a number of solid-state systems, highlighting the effectiveness of the diabatic preparation, especially for localizing core bands. Partial charges of Wannier functions generated using Bloch IAOs align well with chemical intuition, which we demonstrate through the example of the adsorption of CO on a MgO surface.
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