Provide kernels of the Alchemical Integral Transform
Project description
A library which provides implementations of the kernel of the Alchemical Integral Transform (AIT) in 1D, 2D, 3D.
PyAlchemy uses Hartree atomic units.
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. A complete explanation and introduction of the concept can be found under https://arxiv.org/abs/2203.13794 .
For tricks like manipulation of convergence behavior and examples, check out my GitHub page and the corresponding examples.
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