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Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...

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Quantum Numbers

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

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TREXIO: A file format and library for quantum chemistry.

Evgeny Posenitskiy^1,2, Vijay Gopal Chilkuri^1,3, Abdallah Ammar¹

¹Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4, 118 route de Narbonne, 31062 Toulouse Cedex 09, France.

The Journal of Chemical Physics

|May 5, 2023

Summary

TREXIO is an open-source tool for quantum chemistry data. This file format and library offer reliable storage and exchange of computational data, enhancing research efficiency.

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Area of Science:

Computational Chemistry
Materials Science
Quantum Mechanics

Background:

Quantum chemistry calculations generate vast amounts of complex data.
Efficient storage and exchange of this data are crucial for research reproducibility and collaboration.
Existing formats can be inefficient or lack standardization.

Purpose of the Study:

To introduce TREXIO, an open-source file format and library for quantum chemistry data.
To highlight TREXIO's design for reliable and efficient data storage and manipulation.
To showcase the accompanying tools that facilitate TREXIO's adoption.

Main Methods:

Development of a C-based front-end with text and binary back-ends.
Utilization of Hierarchical Data Format version 5 (HDF5) for fast I/O operations.
Creation of interfaces for Fortran, Python, and OCaml.

Main Results:

TREXIO provides a standardized and efficient method for storing and exchanging quantum chemistry data.
The library supports multiple programming languages and platforms.
Developed tools include converters for popular quantum chemistry codes and data validation utilities.

Conclusions:

TREXIO offers a simple, versatile, and user-friendly solution for managing quantum chemistry data.
It serves as a valuable resource for researchers in the field.
TREXIO promotes data sharing and reproducibility in computational chemistry research.