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A Visual Representation for Accurate Local Basis Set Construction and Optimization: A Case Study of SrTiO<sub>3</sub> with Hybrid DFT Functionals

The linear combination of atomic orbitals (LCAO) method is advantageous for calculating important bulk and surface properties of crystals and defects in/on them. Compared to plane wave calculations and contrary to common assumptions, hybrid density functional theory (DFT) functionals are actually le...

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Kaydedildi:
Asıl Yazarlar: Guntars Zvejnieks, Leonid L. Rusevich, Eugene Heifets, Eugene Kotomin, Denis Gryaznov
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: MDPI AG 2024-07-01
Seri Bilgileri:Crystals
Konular:
basis set
optimization
DFT
LCAO
hybrid functional
HSE
Online Erişim:https://www.mdpi.com/2073-4352/14/7/671
Etiketler: Etiketle
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