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392 lines
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HTML
392 lines
15 KiB
HTML
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<body>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">Motivation</h1>
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</td>
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<td>
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<img src="trexio_logo.png" alt="TREXIO logo"
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align="left" width="200" vspace="20" hspace="20" />
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</td></tr>
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</table>
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<p>
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Quantum chemistry relies on quantum mechanics to explain and predict
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the properties and behaviors of atoms, molecules, and materials.
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Although density functional theory (DFT) is one of the most widely
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used approaches thanks to its excellent ratio between computational
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cost and accuracy, another important tool is wave function theory
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(WFT), which describes the behavior of a quantum system in terms of
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its wave function.
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In order to perform WFT calculations, it is necessary to manipulate a
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large number of parameters, such as the expansion coefficients of the
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wave function and the matrix elements of the Hamiltonian operator.
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These parameters can be numerous and difficult to handle, making it
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important to have a robust and efficient method for storing and
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accessing them.
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</p>
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<p>
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Reproducible research remains a challenging topic, despite recent
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advances such as the introduction of the FAIR (findable, accessible,
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interoperable, reusable) data principles. A key
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aspect of reproducibility is software interoperability, which refers
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to the ability of different programs to work together and exchange
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information, allowing different systems to communicate and exchange
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data in order to function as a cohesive whole.
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Interoperable software is prevalent nowadays and is a key component of
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the Unix philosophy. In Unix shells, the most
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straightforward application of software interoperability is made
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through the use of the <i>pipe</i> operator, where the output of a
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program is the input of another program.
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Similarly, shell scripts are created through the composition of
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smaller programs, exchanging data through files or pipes.
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</p>
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<p>
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A major challenge of reproducible research is the unified input/output
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(I/O) of data within a particular research domain. The Unix
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philosophy recommends the use of text files because they are
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architecture-independent, readable in any language, and can be read as
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a stream, which is useful for making programs communicate over a
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network.
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However, storing data in a text format can result in larger file sizes
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and conversion from ASCII to binary format can be computationally
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expensive for large data sets. To address this concern,
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domain-specific binary formats have been developed, such as the Joint
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Photographic Experts Group (JPEG) format for digital images
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and the Moving Picture Experts Group (MPEG) format for videos.
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These binary formats are utilized through a standardized application
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programming interface (API).
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</p>
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<p>
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In the field of wave function theory such a standard format and API is
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still lacking, and the purpose of the TREXIO library is to fill this gap.
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</p>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX-CoE</p>
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<p class="date">Created: 2023-03-06 Mon 15:45</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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