GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
GronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in...
| Autores: | , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Universidad de Barcelona |
| Repositorio: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/225207 |
| Acceso en línea: | https://hdl.handle.net/2445/225207 |
| Access Level: | acceso abierto |
| Palabra clave: | Funcions d'ona Compostos aromàtics Ordinadors Wave functions Aromatic compounds Computers |
| Sumario: | GronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community. |
|---|