Paul Z,Stefan K.Density functional from LDA to GGA. Computation Materials Science . 1998Paul Z,Stefan K.Density functional from LDA to GGA. Computation Materials Science . 1998Density functionals from LDA to GGA. Ziesche P,Kurth S,Perdew J P. Computational Materials Science . 1998...
Simulations were performed using two exchange-correlation functionals in the form of local density approximation (LDA) and generalized gradient approximation (GGA) and pseudopotentials generated by the schemes of Hartwigsen-Goedecker-Hutter, Troullier-Martins and Fritz-Haber-Institute. The calculated ...
Instead, the various GGA exchange-correlation energies that have been proposed are specifically constructed to obey the important sum rule for g∼ and several other exact relations that it has been shown a good U(r) should fulfill. However, although GGA often yields better results than LDA−...
The results for the local density approximation (LDA) agree with previous LDA calculations, with an equilibrium volume 5.3% too small and with both majority and minority spin states present at the Fermi level for the relaxed system. The generalised gradient approximation (GGA) offers a ...
The local-density and generalized gradient approximations (LDA and GGA) to density functional theory (DFT) exhibit incomplete error cancellation when energ... S Lany - 《Physical Review B Condensed Matter》 被引量: 87发表: 2008年 Kinetic energy in density-functional theory While Kohn-Sham theory...
From Thomas and Hartree to Walter Kohn 13:24 The universal functional 04:18 Strategies for approximations 06:00 The local density approximation (LDA) 07:23 Exact constraints and GGA 09:39 Meta-GGAs 09:43 Hybrids functionals 11:10 What is a band gap 11:03 What about hybrids 07:35 Solving...
TABLE 2. Approximate energy densities yielding W∞[ρ] from: Approximation formReferences PC-LDA 61 PC-GEA 61 GGA (hPC) 62 NLR 64 Shell model 65 Note: PC stands for point-charge plus continuum (PC) model,61 LDA stands for the local density approximation, GEA for the gradient ex...
The adiabatic LDA and PBE functionals are not able to transfer a significant amount of the charge in contrast to the configuration-interaction singles (CIS) and CIS-doubles (CISD) calculations. Analysis on a model system showed that the exact xc potential develops non-adiabatic step and peak ...
Recently, it has been pointed out that these techniques are ill defined for standard Skyrme functionals, and a regularization procedure has been proposed to remove the resulting spuriosities from such calculations. This procedure imposes an integer power of the density for the density-dependent terms...
Specifies the GGA part of the XC Functional (in earlier times often called the ‘non-local’ correction to the LDA part of the density functional). It uses derivatives (gradients) of the charge density. Available GGA functionals: BP86: Exchange: Becke, Correlation: Perdew PW91: Exchange: pw91...