pyalchemy 0.2.0

Provide kernels of the Alchemical Integral Transform

A library which provides implementations of the kernel of the Alchemical Integral Transform (AIT) for general potentials in nD. An introduction to the concept, further explanations and details can be found under https://arxiv.org/abs/2312.04458.

Instead of calculating electronic energies of systems one at a time, this kernel provides a shortcut. By using an initial system's electron density, one can calculate the energy difference to any other system within the radius of convergence of AIT, if initial and final system are connected via an affine transformation. Check out my GitHub page and the corresponding paper.

PyAlchemy uses Hartree atomic units.