PsiTK.jl

PsiTK is a Julia package that serves as a bridge between the plane wave-based Density-Functional Toolkit (DFTK.jl) and electron correlation solvers, such as the massively parallel coupled cluster code Cc4s.

Building on DFTK's infrastructure for self-consistent field calculations of 3D models under periodic boundary conditions, PsiTK provides the necessary capabilities to prepare electron correlation methods and interface data to the solver. This encompasses a range of functions, including the definition and compression of virtual orbital manifolds and density fitting for the calculation of electron-repulsion integrals (Coulomb vertex).

Furthermore, PsiTK natively includes algorithms for MP2 and RPA calculations.