Electronic structure

In physics, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei.[1] The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem.

Electronic structure methods
Valence bond theory
Coulson–Fischer theory
Generalized valence bond
Modern valence bond theory
Molecular orbital theory
Hartree–Fock method
Semi-empirical quantum chemistry methods
Møller–Plesset perturbation theory
Configuration interaction
Coupled cluster
Multi-configurational self-consistent field
Quantum chemistry composite methods
Quantum Monte Carlo
Density functional theory
Time-dependent density functional theory
Thomas–Fermi model
Orbital-free density functional theory
Linearized augmented-plane-wave method
Projector augmented wave method
Electronic band structure
Nearly free electron model
Tight binding
Muffin-tin approximation
k·p perturbation theory
Empty lattice approximation
GW approximation
Korringa–Kohn–Rostoker method

Electronic structure problems arise from the Born–Oppenheimer approximation. Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system. Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems require modern computers.

Electronic structure problems are routinely solved with quantum chemistry computer programs. Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations. For this reason, quantum chemistry calculations take up significant shares on many scientific supercomputer facilities.

A number of methods to obtain electronic structures exist, and their applicability varies from case to case.[2]

See also

References
  1. Simons, Jack (2003). "Chapter 6. Electronic Structures". An introduction to theoretical chemistry (PDF). Cambridge, UK: Cambridge University Press. ISBN 0521823609.
  2. H. F. Schaefer; et al. (1995). "1. The chemical applicability of standard methods in ab initio molecular quantum mechanics". In Yarkony, David R. (ed.). Modern Electronic Structure Theory. Singapore: World Scientific. p. 3. ISBN 978-9810229870.


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