Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
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arXiv
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866916325085937664 |
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| author | Focke, Kevin De Santis, Matteo Wolter, Mario B, Jessica A. Martinez Vallet, Valérie Gomes, André Severo Pereira Olejniczak, Małgorzata Jacob, Christoph R. |
| author_facet | Focke, Kevin De Santis, Matteo Wolter, Mario B, Jessica A. Martinez Vallet, Valérie Gomes, André Severo Pereira Olejniczak, Małgorzata Jacob, Christoph R. |
| contents | Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such as molecular structures and energies. Here, we describe our approach for addressing this interoperability challenge by exchanging electron densities and embedding potentials as grid-based data. We describe the approach that we have implemented to this end in a dedicated code, PyEmbed, currently part of a Python scripting framework. We discuss how it has facilitated the development of quantum-chemical subsystem and embedding methods, and highlight several applications that have been enabled by PyEmbed, including WFT-in-DFT embedding schemes mixing non-relativistic and relativistic electronic structure methods, real-time time-dependent DFT-in-DFT approaches, the density-based many-body expansion, and workflows including real-space data analysis and visualization. Our approach demonstrates in particular the merits of exchanging (complex) grid-based data, and in general the potential of modular software development in quantum chemistry, which hinges upon libraries that facilitate interoperability. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_17925 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages Focke, Kevin De Santis, Matteo Wolter, Mario B, Jessica A. Martinez Vallet, Valérie Gomes, André Severo Pereira Olejniczak, Małgorzata Jacob, Christoph R. Chemical Physics Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such as molecular structures and energies. Here, we describe our approach for addressing this interoperability challenge by exchanging electron densities and embedding potentials as grid-based data. We describe the approach that we have implemented to this end in a dedicated code, PyEmbed, currently part of a Python scripting framework. We discuss how it has facilitated the development of quantum-chemical subsystem and embedding methods, and highlight several applications that have been enabled by PyEmbed, including WFT-in-DFT embedding schemes mixing non-relativistic and relativistic electronic structure methods, real-time time-dependent DFT-in-DFT approaches, the density-based many-body expansion, and workflows including real-space data analysis and visualization. Our approach demonstrates in particular the merits of exchanging (complex) grid-based data, and in general the potential of modular software development in quantum chemistry, which hinges upon libraries that facilitate interoperability. |
| title | Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.17925 |