Titlebook: Electronic Density Functional Theory; Recent Progress and John F. Dobson,Giovanni Vignale,Mukunda P. Das Book 1998 Springer Science+Busine

Daidzein

书目名称Electronic Density Functional Theory影响因子(影响力)




书目名称Electronic Density Functional Theory影响因子(影响力)学科排名




书目名称Electronic Density Functional Theory网络公开度




书目名称Electronic Density Functional Theory网络公开度学科排名




书目名称Electronic Density Functional Theory被引频次




书目名称Electronic Density Functional Theory被引频次学科排名




书目名称Electronic Density Functional Theory年度引用




书目名称Electronic Density Functional Theory年度引用学科排名




书目名称Electronic Density Functional Theory读者反馈




书目名称Electronic Density Functional Theory读者反馈学科排名

Allege

Digging into the Exchange-Correlation Energy: The Exchange-Correlation Holeroduce the non-expert to key concepts in electronic density functional theory. For a much broader introduction, see the book by Parr and Yang [1]. For more detail, see the book by Dreizler and Gross [2], and other chapters in the current volume. Most of the references in this chapter are either clas

主动脉

Driving out the Self-Interaction Erroron systems. This lecture reviews the self-interaction error of standard local and semilocal functional, and points out just how severe this error can be when the exact exchange-correlation hole is not close to the electron it surrounds, as in “stretched . . .”. Also discussed are several attempts to

爱管闲事

VOC

Mixing Exact Exchange with GGA: When to Say When gradient approximations (GGAs) [2–7], density functional calculations for bond energies became an inexpensive alternative to traditional . quantum chemical calculations [8]. The recently derived PBE approximation [9] reduces the mean absolute error on a set of 20 small molecules from 31 kcal/mol in

锯齿状

Adiabatic Coupling in the Helium and the Beryllium Serieshis adiabatic coupling was also used to produce density functionals (see, ., Ref. [5]) among which the so-called hybrid schemes [6] had great success. It was conjectured that the local density approximation works well for values of the coupling constant close to one (cf. [7]). Little is known, howev

锯齿状

变态

Correlation Energy in a High-Density Limit from Adiabatic Connection Perturbation Theorye systems, with particular emphasis on the resultant expression in terms of Kohn-Sham orbitals, for the second-order contribution, ...[.]. This contribution occurs through an asymptotic uniform scaling of .(.). The quantity ... [.] is especially important because it is the initial slope in the adiab

过度

Control-Group

A Correlation-Energy Functional for Addition to the Hartree-Fock Energyss in density functional theory (DFT) has been limited when used as part of a full DFT calculation. It has nonetheless been shown to be surprisingly accurate when used with Hartree-Fock densities as a “tack-on” functional to the completed Hartree-Fock energy. Fuentealba and Savin in 1994 pointed out