Exchange-correlation functionals
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Results for: Exchange-correlation functionals
- 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.
- Wei, Fenfei, Egidius Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, and Hua Guo. “Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface”, Chin. J. Chem. Phys., 34 (2021): 883. https://doi.org/10.1063/1674-0068/cjcp2110207.
- 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.
- Gerrits, Nick, Jan Geweke, Egidius Smeets, Johannes Voss, Alec Wodtke, and Geert-Jan Kroes. “Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)”, J. Phys. Chem. C, 124 (2020): 15944. https://doi.org/10.1021/acs.jpcc.0c03756.
- Mallikarjun Sharada, Shaama, Rasmus Karlsson, Yasheng Maimaiti, Johannes Voss, and Thomas Bligaard. “Adsorption on Transition Metal Surfaces: Transferability and Accuracy of DFT Using the ADS41 Dataset”, Phys. Rev. B, 100 (2019): 035439. https://doi.org/10.1103/PhysRevB.100.035439.
- 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.