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]
Uniwersytet Warszawski [Polska] = University of Warsaw [Poland] = Université de Varsovie [Pologne] [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 >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Calcul de la diffusion inélastique résonante de rayons X pour toute la classification périodique
Physiques et Chimie de l'Environnement Atmosphérique
ULNE

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL