D3.2.: Identification/Selection of E-CAM Quantum Dynamics Codes for developement

As technologies reach atomic length and energy scales, the simulation of quantum effects acquires practical interest
beyond basic science in areas ranging from sustainable energy, to medicine, to quantum computing. Brute force
simulation of quantum dynamical properties, however, is currently out of reach due to the exponential scaling of
its cost with the system size, and the development of approximate methods is an active field that must be coupled
with the development of highly effective software to reach the computational capacity necessart to target significant
applications. The goal of E-CAM’sWork-package 3 "QuantumDynamics" (WP3) is to develop software to contribute to
this effort by implementing relevant algorithms and fostering the transition from in-house codes to reliable, modular,
scalable and well documented community packages.

In this report, we first review current algorithms for the simulation of quantum dynamics, focusing in particular on
approximate schemes that achieve satisfactory accuracy with manageable numerical cost and have good potential
for massively parallel implementations. We then discuss software packages that make these methods available, focusing
in particular on codes that enable to interface quantum dynamical algorithms with ab initio evaluation of
the interactions in the system. Finally, we give an overview of the software modules to be developed within WP3 of
E-CAM.