Projects

The long-range Coulomb potential is a significant factor in molecular simulations, and its accurate evaluation is essential for accurate results. The present study proposes an approximation method for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high-dimensional Two-Electron Integrals (TEI) tensor with long-range interactions. This method is based on the tensorized structure of the compressed two-electron integrals, which are obtained through two-dimensional Chebyshev interpolation combined with Gaussian quadrature. This is a prototype implementation in the Julia programming language.

A package in Julia that aims to implement ALS and MALS algorithms (known in quantum Chemistry as DMRG) with efficient construction of ab initio Hamiltonian operators and eigenfunctions using a block sparse tensor train representation, optimized algorithms for performing block sparse tensor contractions, a critical operation in quantum chemistry computations, efficient compression of block sparse tensors, helping manage memory and computational resources efficiently (ongoing work).