First-principles molecular dynamics
Code repository

Many-body perturbation theory
Code repository

Reactive pathway identification and free energy calculation
Code repository; GPU code repository

  • WEST performs large-scale many-body perturbation theory calculations providing electronic and optical spectroscopic characterization of complex materials.
  • Qbox is a first principles molecular dynamics (MD) code using Density Functional Theory (DFT) and hybrid-DFT. In addition to the simulation of thermodynamic and structural properties of materials, Qbox allows for the calculations of vibrational spectra, ionic conductivity and heat transport coefficients.
  • SSAGES provides a comprehensive suite of advanced methods for phase space sampling organized into a unified framework that can be used as a wrapper for quantum and classical MD and Monte Carlo (MC) engines.
  • WEST and Qbox, SSAGES and Qbox, and Qbox and i-PI are coupled in client-server mode. For details, see npj Comput. Mater. 7, 32, (2021). DOI: 10.1038/s41524-021-00501-z.
  • PyCDFT (code repository) and PyZFS (code repository) are python packages coupled to first principles simulations and electronic structure calculation engines. PyCDFT computes diabatic states using constrained density functional theory (CDFT). PyZFS is used for the calculation of the zero-field splitting (ZFS) tensor, D, of molecules and solids, based on wavefunctions obtained from density functional theory calculations.
  • PyCCE (code repository) is an open-source python library to simulate the dynamics of spin qubits interacting with a spin bath using the cluster-correlation expansion (CCE) method.
  • Qresp: "Curation and Exploration of Reproducible Scientific Papers" is a graphical user interface (GUI) that allows to curate and explore data presented in scientific publications, including the creation of workflows.