Electronic Structure Theory
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Results for: Electronic Structure Theory
- Balzaretti, Filippo, and Johannes Voss. “Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the D-Block”, J. Chem. Theory Comput., 20 (August 2024): 7272–7286. https://doi.org/10.1021/acs.jctc.4c00345.
- Voss, Johannes. “Machine Learning for Accuracy in Density Functional Approximations”, J. Comput. Chem., 45 (April 26, 2024): 1829-45. https://doi.org/10.1002/jcc.27366.
- Trepte, Kai, and Johannes Voss. “Data-Driven and Constrained Optimization of Semi-Local Exchange and Nonlocal Correlation Functionals for Materials and Surface Chemistry”, J. Comput. Chem., 43 (2022): 1104. https://doi.org/10.1002/jcc.26872.
- Voss, Johannes. “Hubbard-Corrected Oxide Formation Enthalpies Without Adjustable Parameters”, J. Phys. Commun., 6 (2022): 035009. https://doi.org/10.1088/2399-6528/ac6069.
- Rodrigues, Gabriel, Elias Diesen, Johannes Voss, Patrick Norman, and Lars Pettersson. “Simulations of X-Ray Absorption Spectra for CO Desorbing from Ru(0001) With Transition-Potential and Time-Dependent Density Functional Theory Approaches”, Struct. Dyn., 9 (2022): 014101. https://doi.org/10.1063/4.0000135.
- Brown, Kristopher, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, and Johannes Voss. “MCML: Combining Physical Constraints With Experimental Data for a Multi-Purpose Meta-Generalized Gradient Approximation”, J. Comput. Chem., 42 (2021): 2004. https://doi.org/10.1002/jcc.26732.
- Diesen, Elias, Gabriel Rodrigues, Alan Luntz, Frank Abild-Pedersen, Lars Pettersson, and Johannes Voss. “Accuracy of XAS Theory for Unraveling Structural Changes of Adsorbates: CO on Ni(100)”, AIP Advances, 10 (2020): 115014. https://doi.org/10.1063/5.0028002.
- Smeets, Egidius, Johannes Voss, and Geert-Jan Kroes. “Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)”, J. Phys. Chem. A, 123 (2019): 5395. https://doi.org/10.1021/acs.jpca.9b02914.
- Lundgaard, Keld, Jess Wellendorff, Johannes Voss, Karsten Jacobsen, and Thomas Bligaard. “MBEEF-VdW: Robust Fitting of Error Estimation Density Functionals”, Phys. Rev. B, 93 (2016): 235162. https://doi.org/10.1103/PhysRevB.93.235162.
- Voss, Johannes, Aleksandra Vojvodic, Sharon Chou, Roger Howe, and Frank Abild-Pedersen. “Inherent Enhancement of Electronic Emission from Hexaboride Heterostructure”, Phys. Rev. Applied, 2 (2014): 024004. https://doi.org/10.1103/PhysRevApplied.2.024004.
- Voss, Johannes, Aleksandra Vojvodic, Sharon Chou, Igor Bargatin, Roger Howe, and Frank Abild-Pedersen. “Thermionic Current Densities from First Principles”, J. Chem. Phys., 138 (2013): 204701. https://doi.org/10.1063/1.4805002.