Code Design

LibRPA is designed to provide efficient and scalable implementations of various beyond-DFT methods, including but not limited to random-phase approximation (RPA) correlation energies. The library is developed in C++ and Python, utilizing a hybrid parallelism model with MPI and OpenMP to maximize performance on modern high-performance computing systems.

Framework of RPA calculation

RPA interface to FHI-aims

RPA interface to ABACUS