Codes
A list of software projects that we are involved in, either maintaining or contributing to.
PsiTK
We maintain the Wavefunction Toolkit (PsiTK.jl). It’s currently in the alpha stage. PsiTK is a package for developing correlated wavefunction workflows in the plane wave basis. This includes density fitting, virtual space compressions, orbital localization, etc.
For instance, PsiTK can be employed as an interface between DFTK and the Coupled Cluster for Solids (Cc4s) code, for CCSD(T) calculations under periodic boundary conditions.
We welcome contributions from the scientific community!
DFTK
We contribute to the Density Functional Toolkit (DFTK.jl).
- implementation of exact exchange for Hartree-Fock and hybrid functional (PBE0, HSE) calculations.
- we are currently working on improved solvers (DIIS) for Hartree-Fock and hybrid functionals.
VASP
We have made several contributions to the widely used Vienna Ab Initio Simulation Package (VASP). For instance, these include:
- Convergence and Properties of Intrinsic Bond Orbitals in Solids (2025)
- Sampling the Reciprocal Coulomb Potential in Finite Anisotropic Cells (2023)
- Local Embedding of Coupled Cluster Theory into the Random Phase Approximation using Plane Waves (2021)
- Quartic Scaling MP2 for Solids: A Highly Parallelized Algorithm in the Plane Wave Basis (2017)
Lucon
Lucon stands for Loss optimization under Unitary CONstraint and is a Julia package maintaned by us. Its main purpose is to find a unitary matrix which maximizes/minimizes an arbitrary cost function \(L(U)\). It can be used by providing the Eucledean derivative \(\Gamma_{ij} = \partial L / \partial u^*_{ij}\) of the cost function. We mainly use it to construct localized Wannier orbitals from initial Bloch orbitals.
We welcome contributions from the scientific community!