Orbital-free density functional theory
- Orbital-free density functional theory
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In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic density. It is most closely related to the Thomas–Fermi model. Orbital-free density functional theory is, at present, less accurate than Kohn–Sham density functional theory models but has the advantage of being fast, so that it can be applied to large systems.
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