Density functional theory in quantum chemistry by Takao Tsuneda PDF

By Takao Tsuneda

ISBN-10: 4431548246

ISBN-13: 9784431548249

ISBN-10: 4431548254

ISBN-13: 9784431548256

In this booklet, density useful conception (DFT) is brought in the total context of quantum chemistry. DFT has develop into the main often used idea in quantum chemistry calculations. although, so far, there was no booklet at the basics of DFT that makes use of the terminology and method of quantum chemistry, that is typical to many chemists, together with experimentalists. This e-book first reports the elemental ideas and old heritage of quantum chemistry after which explains these of DFT, displaying how the latter matches into the larger photo. fresh attention-grabbing subject matters of DFT in chemistry also are special. particularly, the actual meanings of cutting-edge exchange-correlation functionals and their corrections are defined intimately. as a result of its unconventionality, this e-book is bound to be of significant curiosity not just to chemists but additionally to good nation physicists.

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The eigenstate of the electronic motion is therefore determined by the Schrödinger equation for the rotational motion. The Hamiltonian operator is in the same form as that for the rotational motions of molecules mentioned in the last section. Following Eq. 76) where me is the mass of the electron. Since the mass of the electron is extremely small compared to that of the nucleus, the reduced mass is also assumed to be the mass of the electron, D me . 77) where e is the charge of the electron, 0 is the dielectric constant in a vacuum, and r is the distance from the nucleus to the electron.

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