BigCompute Series - Electronic Structure

 In atomic physics and quantum chemistry, the electronic structure is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. Knowledge of the electron structure of different atoms is useful in understanding the structure of the periodic table of elements. The concept is also useful for describing the chemical bonds that hold atoms together. In bulk materials this same idea helps explain the peculiar properties of lasers and semiconductors.

The most widespread application of electron structure is in the rationalization of chemical properties, in both inorganic and organic chemistry.

The following are the most commonly-used computational methods for electronic structure:

• Valence bond theory
• Generalized valence bond
• Modern valence bond
• Molecular orbital theory
• Hartree–Fock method
• Møller–Plesset perturbation theory
• Configuration interaction
• Coupled cluster
• Multi-configurational self-consistent field
• Quantum chemistry composite methods
• Quantum Monte Carlo
• Linear combination of atomic orbitals
• Electronic band structure
• Nearly-free electron model
• Tight binding
• Muffin-tin approximation
• Density functional theory
• k·p perturbation theory
• Empty Lattice Approximation

Some of the popular electronic structure applications, that are typical challengers to any HPC systems, are:

• VASP
• ABINIT
• SIESTA

Update:

• 2012.07.12 - first post