LibRPA

LibRPA is a library for efficient and accurate first-principles calculations based on many-body perturbation theory with numerical atomic orbitals (NAOs). It currently supports random-phase approximation (RPA) correlation-energy calculations and GW quasiparticle calculations for periodic systems. By leveraging the localized resolution of identity (LRI) technique, LibRPA achieves low-scaling algorithms suitable for large-scale systems. Implemented in C++ with MPI/OpenMP parallelism and equipped with C and Fortran interfaces, LibRPA can be integrated with density functional theory (DFT) codes through both file-based and API-based workflows.

LibRPA is licensed under LGPL-3.0.

Key Features

• RPA correlation energy calculations and GW quasiparticle calculations for atomic basis framework.

• Low-scaling algorithms based on the localized resolution of identity (LRI) technique.

• Hybrid MPI/OpenMP parallelism for scalability and performance.

• Flexible integration with external DFT packages through driver-based and API-based interfaces.

Get Started

• Installation guide together with example build scripts

• Tutorials by functionality: RPA, one-shot GW, and more to come.

• Driver examples

User Guide

• Compile Options

• Runtime Parameters

• Driver Usage

• API Usage