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physics.chem-ph2024★ 3 cited
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen +2
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoi…
physics.chem-ph2024★ 19 cited
Accuracy of Charge Densities in Electronic Structure Calculations
Moritz Gubler, Moritz R. Schäfer, Jörg Behler +1
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particula…