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The Ghent Quantum Chemistry Package

Laurent Lemmens

Design, implementation and application of a semantic computational toolbox for novel electronic structure method development

When quantum chemists seek to understand the behavior of molecules or materials, they require computational methods that are implemented as computer software. This allows them to let the most powerful computers carry out calculations so that they can do research without the need to ever perform experiments in a laboratory. However, in many of the quantum chemical software packages that are currently available, significant effort is required to develop new methods because they are often implemented using complex programming constructs.

In this dissertation, the design and implementation of the novel open-source Ghent Quantum Chemistry Package (GQCP) is presented. As it provides generally applicable software building blocks, in a way, GQCP is a LEGO set for quantum chemists: comparable to how the same set of LEGO bricks can be used to design different builds, GQCP makes it possible to formulate new quantum chemical algorithms in an intuitive way, without having to spend considerable attention to detail.

This thesis provides indications that such intuitive computer objects speed up the development of new quantum chemical procedures and is therefore an attempt and an invitation to the community of method developers to explore which kinds of software building blocks can be of general use.

thema

Owl Press

pag.

183

uitgave

04/04/2022

materiaal

Softcover

formaat

180 x 240 mm

status

Pre order

Taal

Engels

ISBN

9789463937979

de auteur

Laurent Lemmens

The Ghent Quantum Chemistry Package

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