Abstract

LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAO) basis sets. By leveraging a localized resolution of identity (LRI) technique, LibRPA achieves O(N²) or better scaling for large-scale periodic systems. The implementation in C++ and Python with MPI/OpenMP parallelism integrates with NAO-based density functional theory packages through file-based and API-based interfaces. The paper presents the theoretical framework, algorithm, software architecture, installation and usage guide, performance benchmarks for parallel scalability, and a case study of H₂O adsorption on graphene demonstrating numerical reliability and practical usefulness.

Abstract

LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAO) basis sets. By leveraging a localized resolution of identity (LRI) technique, LibRPA achieves O(N²) or better scaling for large-scale periodic systems. The implementation in C++ and Python with MPI/OpenMP parallelism integrates with NAO-based density functional theory packages through file-based and API-based interfaces. The paper presents the theoretical framework, algorithm, software architecture, installation and usage guide, performance benchmarks for parallel scalability, and a case study of H₂O adsorption on graphene demonstrating numerical reliability and practical usefulness.

Abstract

LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAO) basis sets. By leveraging a localized resolution of identity (LRI) technique, LibRPA achieves O(N²) or better scaling for large-scale periodic systems. The implementation in C++ and Python with MPI/OpenMP parallelism integrates with NAO-based density functional theory packages through file-based and API-based interfaces. The paper presents the theoretical framework, algorithm, software architecture, installation and usage guide, performance benchmarks for parallel scalability, and a case study of H₂O adsorption on graphene demonstrating numerical reliability and practical usefulness.

Abstract

LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAO) basis sets. By leveraging a localized resolution of identity (LRI) technique, LibRPA achieves O(N²) or better scaling for large-scale periodic systems. The implementation in C++ and Python with MPI/OpenMP parallelism integrates with NAO-based density functional theory packages through file-based and API-based interfaces. The paper presents the theoretical framework, algorithm, software architecture, installation and usage guide, performance benchmarks for parallel scalability, and a case study of H₂O adsorption on graphene demonstrating numerical reliability and practical usefulness.