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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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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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Siam Quantum 2: An open-source C toolbox for quantum modeling and electronic structure development.

Teepanis Chachiyo1, Hathaithip Chachiyo2

  • 1Department of Physics, Faculty of Science, Naresuan University, Phitsanulok 65000, Thailand.

The Journal of Chemical Physics
|February 3, 2026
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Summary

Siam Quantum 2 is an open-source computational chemistry software for electronic structure calculations. This next-generation program enhances quantum modeling capabilities with an extensible architecture and detailed documentation for research and education.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Siam Quantum, an open-source C program developed in Thailand since 2012.
  • Originally designed for Hartree-Fock electronic structure calculations.
  • Evolved into a modular toolbox for quantum chemistry research and education.

Purpose of the Study:

  • Introduce Siam Quantum 2, the next generation of the software.
  • Describe its extensible C architecture for method development, readability, and performance.
  • Facilitate quantum modeling and electronic structure studies.

Main Methods:

  • Density Functional Theory (DFT)
  • Second-order Møller-Plesset perturbation theory (MP2)
  • Analytic energy gradients
  • Molecular geometry optimization
  • Quantum molecular dynamics
  • Minimum energy crossing point search

Main Results:

  • An extensible C architecture for enhanced method development.
  • Human-readable Markdown documentation with LaTeX-style equations.
  • Improved performance on multi-CPU environments.
  • Broadened quantum modeling capabilities.

Conclusions:

  • Siam Quantum 2 offers a robust platform for quantum chemistry research and education.
  • The software facilitates the bridging of theoretical formulation and source code.
  • Demonstrates utility across various quantum modeling and electronic structure studies.