PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range of tools to support simulations of finite size systems, extended systems with periodic boundary conditions, low dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure easy of extensibility, PySCF uses the Python language to implement almost all its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran based quantum chemistry programs.
PERTURBO is an open source software to compute from first principles the scattering processes between charge carriers (electrons and holes) and phonons, defects, and photons in solid state materials, including metals, semiconductors, oxides, and insulators. PERTURBO computes electron-phonon (e-ph) interactions and phonon limited transport properties in the framework of the Boltzmann transport equation (BTE). These include the carrier mobility, electrical conductivity, and Seebeck coefficient. PERTURBO can also compute the ultrafast carrier dynamics, magnetotransport, and high-field transport. Additional electron interactions, transport and ultrafast dynamics calculations will be included in future releases.
SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. It consists of the following six solvers: CVODE, solves initial value problems for ordinary differential equation (ODE) systems; CVODES, solves ODE systems and includes sensitivity analysis capabilities (forward and adjoint); ARKODE, solves initial value ODE problems with additive Runge-Kutta methods, include support for IMEX methods; IDA, solves initial value problems for differential-algebraic equation (DAE) systems; IDAS, solves DAE systems and includes sensitivity analysis capabilities (forward and adjoint); KINSOL, solves nonlinear algebraic systems.