Daidzein
发表于 2025-3-21 16:52:06
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Allege
发表于 2025-3-21 22:41:30
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 . For more detail, see the book by Dreizler and Gross , and other chapters in the current volume. Most of the references in this chapter are either clas
主动脉
发表于 2025-3-22 01:33:31
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
发表于 2025-3-22 07:37:15
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VOC
发表于 2025-3-22 08:59:57
Mixing Exact Exchange with GGA: When to Say When gradient approximations (GGAs) , density functional calculations for bond energies became an inexpensive alternative to traditional . quantum chemical calculations . The recently derived PBE approximation reduces the mean absolute error on a set of 20 small molecules from 31 kcal/mol in
锯齿状
发表于 2025-3-22 15:34:35
Adiabatic Coupling in the Helium and the Beryllium Serieshis adiabatic coupling was also used to produce density functionals (see, ., Ref. ) among which the so-called hybrid schemes had great success. It was conjectured that the local density approximation works well for values of the coupling constant close to one (cf. ). Little is known, howev
锯齿状
发表于 2025-3-22 18:15:45
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变态
发表于 2025-3-22 22:44:06
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
发表于 2025-3-23 02:07:30
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Control-Group
发表于 2025-3-23 08:49:44
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