Interoperable Workflows by Exchanging ...
Document type :
Compte-rendu et recension critique d'ouvrage
DOI :
Title :
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Author(s) :
Focke, Kevin [Auteur]
Institute of Physical and Theoretical Chemistry [Braunschweig]
De Santis, Matteo [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Wolter, Mario [Auteur]
Institute of Physical and Theoretical Chemistry [Braunschweig]
Martinez B, Jessica [Auteur]
Rutgers University [Newark]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Olejniczak, Małgorzata [Auteur correspondant]
University of Warsaw [UW]
Jacob, Christoph [Auteur correspondant]
Institute of Physical and Theoretical Chemistry [Braunschweig]
Institute of Physical and Theoretical Chemistry [Braunschweig]
De Santis, Matteo [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Wolter, Mario [Auteur]
Institute of Physical and Theoretical Chemistry [Braunschweig]
Martinez B, Jessica [Auteur]
Rutgers University [Newark]
Vallet, Valérie [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur correspondant]

Physico-Chimie Moléculaire Théorique [PCMT]
Olejniczak, Małgorzata [Auteur correspondant]
University of Warsaw [UW]
Jacob, Christoph [Auteur correspondant]
Institute of Physical and Theoretical Chemistry [Braunschweig]
Journal title :
The Journal of Chemical Physics
Pages :
162503
Publisher :
American Institute of Physics
Publication date :
2024-04-30
ISSN :
0021-9606
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [en]
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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Popular science :
Non
ANR Project :
Source :
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