Works Categories: Quantum Chemistry
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Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii
Lukas Wittmann, Miquel Garcia-Rates, Christoph Riplinger. Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii. Journal of Computational Chemistry. 2025; Journal of Computational Chemistry; vol. 46(11); article e70099.
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Extension of the D3 and D4 London dispersion corrections to the full actinides series
L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, and M. Bursch. Extension of the D3 and D4 London dispersion corrections to the full actinides series. Phys. Chem. Chem. Phys. 2024. Abstract Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force field methods.…
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r²SCAN-Based Double-Hybrid Functionals
L. Wittmann, H. Neugebauer, S. Grimme, M. Bursch, Dispersion-Corrected r²SCAN Based Double-Hybrid Functionals. J. Chem. Phys. 2023, 159 (22), 224103. Abstract The regularized and restored semi-local meta-generalized gradient approximation (meta-GGA) exchange-correlation functional r²SCAN [J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208–8215 (2020)] is…
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Schrodinger Equation Potential Well Solver
Introduction The goal was to be able to solve the one dimensional Schrodinger’s equation of a particle in a box with a custom potential. This was done by a numeric approach using the Verlet algorithm below. Followed by normalization. This one dimensional solution can easily be extended…
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Nett!
Sadly your github links are not actual links. It would be nice to check out your work at and to…