31 citations · 81 across the 11 of their papers we have counts for
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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…
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…
Accelerating fourth-generation machine learning potentials by quasi-linear scaling particle mesh charge equilibration
Moritz Gubler, Jonas A. Finkler, Moritz R. Schäfer +2
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at…