Density functional theory (DFT) is a quantum mechanical theory used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid state physics since the 1970s. In many cases the results of DFT calculations for solid-state systems agreed quite satisfactorily with experimental data. Also, the computational costs were relatively low when compared to traditional ways which were based on the complicated many-electron wavefunction, such as Hartree-Fock theory and its descendants.

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