[2201.07751] Wannier Functions Dually Localized in Space and Energy Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:2201.07751 (cond-mat) [Submitted on 19 Jan 2022 ( v1 ), last revised 18 May 2025 (this version, v4)] Title: Wannier Functions Dually Localized in Space and Energy Authors: Aaron Mahler , Jacob Z. Williams , Neil Qiang Su , Weitao Yang View a PDF of the paper titled Wannier Functions Dually Localized in Space and Energy, by Aaron Mahler and 3 other authors View PDF HTML (experimental) Abstract: The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously proposed for Wannier functions constructed from the occupied Bloch manifold, minimizes a weighted sum of spatial and energy variance. Departing from all previous work, we extend dual localization to include both valence and conduction bands together. Near the Fermi energy, these dually localized Wannier functions yield frontier (bonding and antibonding) orbitals in bulk silicon and molecular ethylene, as well as $d$-orbital character in metallic copper. Because they are both localized and retain information about the orbital energy spectrum, dually localized Wannier functions are well suited to orbital-dependent methods that associate Wannier functions with specific energy ranges. They naturally induce fractional occupations, allowing for corrections to the DFA total energy. Comments: 12 (+ 18) pages, 6 (+ 5) figures. Update after peer review Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2201.07751 [cond-mat.mtrl-sci] (or arXiv:2201.07751v4 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2201.07751 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Phys. Rev. B 112, 075137 (2025) Related DOI : https://doi.org/10.1103/16r3-hjc7 Focus to learn more DOI(s) linking to related resources Submission history From: Jacob Williams [ view email ] [v1] Wed, 19 Jan 2022 17:44:01 UTC (4,367 KB) [v2] Wed, 14 Aug 2024 17:22:36 UTC (8,356 KB) [v3] Mon, 19 Aug 2024 15:07:57 UTC (8,357 KB) [v4] Sun, 18 May 2025 16:55:16 UTC (22,115 KB) Full-text links: Access Paper: View a PDF of the paper titled Wannier Functions Dually Localized in Space and Energy, by Aaron Mahler and 3 other authors View PDF HTML (experimental) TeX Source view license Ancillary-file links: Ancillary files ( details ) : DLWF.bib copper_combined510.png cu_k10e100b23w17.csv ethylene_a10e60b36w36.csv ethylene_combined.png si_k4e60b34w30_fronts.csv supplemental.pdf (2 additional files not shown) Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2022-01 Change to browse by: cond-mat References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... 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