The Alchemical Integral Transform revisited

Abstract

We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of energy differences, and guessed an Ansatz to parametrize space $\pmb{r}$ in some alchemical change $\lambda$. Here, we present a rigorous derivation of AIT's kernel $\mathcal{K}$ and discuss the parametrization $\pmb{r}(\lambda)$ in $n$ 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.