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. We are also developing
pySAGES, a GPU-enabled
version of advanced sampling methods, coupled with several MD and
PyCDFT(code repository), PyZFS(code repository), and PyEPFD (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. PyEPFD is a Python library to compute electron-phonon interactions from finite displacements (using either frozen phonon and or stochastic methods) and to analyze molecular dynamics trajectories and determine electron-phonon interactions.
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.