The Road to Interoperable Simulation Software: Examples Using the Qbox Code

The diversity of available simulation software implementing various methods—--from atomistic classical molecular dynamics to quantum many-body perturbation theory—--makes it highly desirable to couple these codes in a seamless fashion. We discuss the approach taken with the Qbox code to couple first-principles molecular dynamics with advanced sampling algorithms and with GW electronic structure calculations. \\{} http://qboxcode.org \\{} http://www.quantum-simulation.org