Automated Workflow for Non-Empirical Wannier-localized Optimal Tuning of Range-Separated Hybrid Functionals
Published in Computer Physics Communications, 2026
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Publications
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Journal Articles
Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in $textbracelefttextbackslash mathrmtextbraceleftBiVOtextbracerighttextbraceright_textbraceleft 4textbraceright$
Published in Phys. Rev. Res., 2026
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Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: The Case of Native Vacancies in ZnO
Published in Phys. Rev. Mater., 2025
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Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in BiVO$_4$
Published in arXiv, 2025
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Excitations in Layered Materials from a Non-Empirical Wannier-localized Optimally-Tuned Screened Range-Separated Hybrid Functional
Published in npj Comput Mater, 2024
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Electronic Structure and Optical Properties of Halide Double Perovskites from a Wannier-localized Optimally-Tuned Screened Range-Separated Hybrid Functional
Published in Phys. Rev. Mater., 2024
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Optical Absorption Spectra of Metal Oxides from Time-Dependent Density Functional Theory and Many-Body Perturbation Theory Based on Optimally-Tuned Hybrid Functionals
Published in Phys. Rev. Mater., 2023
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Band Gaps of Halide Perovskites from a Wannier-localized Optimally Tuned Screened Range-Separated Hybrid Functional
Published in Phys. Rev. Materials, 2022
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Optimally Tuned Starting Point for Single-Shot $GW$ Calculations of Solids
Published in Phys. Rev. Materials, 2022
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Band Gaps of Crystalline Solids from Wannier-localization–Based Optimal Tuning of a Screened Range-Separated Hybrid Functional
Published in PNAS, 2021
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Tunable Tunnel Barriers in a Semiconductor via Ionization of Individual Atoms
Published in J. Phys.: Condens. Matter, 2021
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