Local Density Approximations in Quantum Chemistry and Solid State Physics

Download or read book Local Density Approximations in Quantum Chemistry and Solid State Physics written by Jens Peder Dahl and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.