The Alchemical Integral Transform revisited
Chemical Physics
2024-12-10 v6
Abstract
We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of energy differences, and guessed an Ansatz to parametrize space in some alchemical change . Here, we present a rigorous derivation of AIT's kernel and discuss the parametrization in dimensions, i.e. necessary conditions, mathematical freedoms and additional constraints when obtaining it. Analytical expressions for changes in energy spectra and densities are given for a number of systems. Examples include homogeneous potentials like the quantum harmonic oscillator, Hydrogen-like atom, and Dirac well, both for one- and multiparticle cases, and a multiparticle system beyond coordinate scaling for harmonic potentials.
Cite
@article{arxiv.2312.04458,
title = {The Alchemical Integral Transform revisited},
author = {Simon León Krug and O. Anatole von Lilienfeld},
journal= {arXiv preprint arXiv:2312.04458},
year = {2024}
}