PsiTK is a lightweight framework for developing correlated wavefunction workflows in the plane wave basis.
Enabling post-Hartree–Fock and beyond-DFT methods for 3D models under periodic boundary conditions, PsiTK acts as the wavefunction couterpart of the density-functional toolkit (DFTK.jl) and provides an interface to the massively parallel coupled cluster solver Cc4s.
PsiTK is currently under active development. Here's our planned trajectory:
- Resolution-of-identity decomposition (density fitting) of the electron repulsion integrals
- Cc4s interface for coupled cluster calculations
- Natural orbitals
- Test suite
- Documentation with examples
- MP2 and RPA
- GPU acceleration
We welcome input on priorities. Open an issue to discuss.
While established electronic structure codes (VASP, Quantum Espresso, ABINIT, CP2K, ...) are highly optimized for production calculations, their monolithic architectures and accumulated historical complexity often create a high barrier to implementing new ideas.
PsiTK fills this gap by providing a clean and readable codebase written in Julia. It avoids the heavy structure of massive software packages, allowing researchers to implement and test new ideas quickly, minimizing the distance between scientific intuition and executable code.