Alchemical insights into approximately quadratic energies of iso-electronic atoms

Autor: Krug, Simon León, von Lilienfeld, O. Anatole

Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study multi-electron atoms,

Externí odkaz: http://arxiv.org/abs/2406.18416

Relative energies without electronic perturbations via Alchemical Integral Transform

Autor: Krug, Simon León, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Publikováno v: J. Chem. Phys. 157, 164109 (2022)

We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and integration by parts

Externí odkaz: http://arxiv.org/abs/2203.13794

Alchemical insights into approximately quadratic energies of iso-electronic atoms.

Autor: Krug SL; Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany., von Lilienfeld OA; Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.; Berlin Institute for the Foundations of Learning and Data, 10587 Berlin, Germany.; Chemical Physics Theory Group, Department of Chemistry, University of Toronto, St. George Campus, Toronto, Ontario M5S 3H6, Canada.; Department of Materials Science and Engineering, University of Toronto, St. George Campus, Toronto, Ontario M5S 3E4, Canada.; Vector Institute for Artificial Intelligence, Toronto, Ontario M5G 1M1, Canada.; Department of Physics, University of Toronto, St. George Campus, Toronto, Ontario M5S 1A7, Canada.; Acceleration Consortium, University of Toronto, Toronto, Ontario M5G 1X6, Canada.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Oct 28; Vol. 161 (16).