English

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 r\pmb{r} in some alchemical change λ\lambda. Here, we present a rigorous derivation of AIT's kernel K\mathcal{K} and discuss the parametrization r(λ)\pmb{r}(\lambda) in nn 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.

Keywords

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}
}
R2 v1 2026-06-28T13:44:12.339Z