Green: Embedding Framework for Quantum Many-Body Simulations
The description of quantum systems, such as molecules and solids, within a quantum field theory framework employs the language of Green’s functions. These objects encapsulate information on electron correlation, temperature, excitations, and other observable properties of quantum systems. The Green software project, funded by the National Science Foundation’s program on cyberinfrastructure for sustained scientific software, provides open-source software for simulating molecular and solid quantum systems in the language of Green’s functions. This includes facilities to store and manipulate Green’s function objects, to solve quantum systems of various types, and to analyze their physical content. This open-source software thereby advances the description, understanding, and discovery of quantum materials.
Green aims to establish a comprehensive package that builds on existing Green’s function codes for molecules and periodic systems. This effort fosters a versatile, dependable set of tools for researchers working with computational Green’s function formalism on both realistic and model systems. Comprising multiple modules, Green can be used individually or in combination with other packages, enabling the development of new codes and the execution of post-density-functional-theory calculations. These tools address weakly and strongly correlated problems, spanning a broad range of scientific investigations in quantum chemistry, condensed matter, and materials science. Green’s flexibility further supports the exploration of novel scientific and algorithmic concepts, enabling researchers to pursue cutting-edge applications. Computational challenges Green is designed to address include strongly correlated oxide perovskites, the magnetic phases of solids, the properties of molecular magnets, and quantum dynamics in small molecules.
Licensing
All codes under Green framework are released under the MIT open-source license
Acknowledgements
This work is supported by the National Science Foundation under the award NSF OAC-2310582.
