chrinide/gfcc

Green’s Function Coupled Cluster Library

Green’s Function Coupled Cluster Library (GFCCLib)

GFCCLib is designed for the Green's function calculation of molecular system at the coupled-cluster level. The library is developed in the C++ programming language with a framework that enables scalability (via scalable design of the algorithm), efficiency via multi-layer parallelism, memory management, and scheduling of tensor operations, and flexibility by providing a long-term sustainable platform for development of methods in this area on machines ranging from workstations to modern supercomputers.

Installation instructions can be found here

FAQ entries at FAQ.md

Document describing the code: gfcclib.pdf

Changelog at ChangeLog.md

Citing GFCCLib

If you are referencing GFCCLib in a publication, please cite the following papers:

• Bo Peng, Ajay Panyala, Karol Kowalski and Sriram Krishnamoorthy, GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems, Computer Physics Communications (April 2021) DOI:10.1016/j.cpc.2021.108000.

• Bo Peng, Karol Kowalski, Ajay Panyala and Sriram Krishnamoorthy, Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments, The Journal of Chemical Physics 152, 011101 (Jan 2020) DOI:10.1063/1.5138658.