The Alchemical Integral Transform and its applications

Simon León Krug, O. Anatole von Lilienfeld

Within computational quantum alchemy, observables of one system B, such as the energy EB or electron density ρB can be obtained by perturbing the external potential of a different iso-electronic system A. We introduced [1] and recently generalized [2] the so-called Alchemical Integral Transform (AIT), allowing us to predict relative energies and electron densities. Here, we present the AIT with examples like the Quantum Harmonic Oscillator and its application to any multi-electron atom of the periodic table.

1. Simon León Krug, Guido Falk von Rudorff, O. Anatole von Lilienfeld; Relative energies without electronic perturbations via alchemical integral transform, J. Chem. Phys. 28 October {"2022; 157 (16)"=>164109}.
2. Simon León Krug and O. Anatole von Lilienfeld, The generalized alchemical integral transform 2024..

 Simon L. Krug