289 citations
- University of HelsinkiFI9 papers
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- Institut de Ciència de Materials de BarcelonaES3 papers
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- University of CambridgeGB3 papers
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Showing 2023 · physics.chem-phShow all
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physics.chem-ph2023★ 16 cited
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Caspar J. Schattenberg, Artur Wodyński, Hugo Åström +3
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local de…
physics.chem-ph2023★ 2 cited
Model selection in atomistic simulation
Jonathan E. Moussa
There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection ca…