A new open-source library that supports exascale implementations of Green’s-function-based methodologies. Its layered design will separate higher-level functionalities (distinguishing between code-independent and code-family-specific parts) from architecture-dependent numerical routines, common to all code families.
Currently, our library supports the following electronic structure methods:
- conventional and low-scaling RPA
- low-scaling \(GW\)
- Laplace-transformed direct MP2
GreenX is written in Fortran 2008. Functionality needed for testing and error handling is written in C and Python. In the following we provide a few more details for current and future developers of GreenX.