Perdew

Perdew J P, Parr R G, Levy M and Balduz J L Jr 1982 Density-functional theory for fractional particle number derivative discontinuities of the energy Phys. Rev. Lett. 49 1691-4... 

Perdew J P and Levy M 1997 Comment on Significance of the highest occupied Kohn-Sham eigenvalue Phys. Rev. 

Perdew J P and Zunger A 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 23 5048... 

Hammer B, Hansen L B and Norskov J K 1999 Improved adsorption energetics within density functional theory using revised Perdew-Burke-Enerhof functionals Phys. Rev. B 59 7413-21... 

Perdew J P, Burke K and Ernzerhof M 1996 Generaiized gradient approximation made simpie Phys. Rev. Lett. 77 3865... 

Perdew J P and A Zunger 1981. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Physical Review B23 5048-5079. 

B3P86 Becke exchange, Perdew correlation Hybrid... 

OPW (orthogonalized plane wave) a band-structure computation method P89 (Perdew 1986) a gradient corrected DFT method parallel computer a computer with more than one CPU Pariser-Parr-Pople (PPP) a simple semiempirical method PCM (polarized continuum method) method for including solvation effects in ah initio calculations... 

PW91 (Perdew, Wang 1991) a gradient corrected DFT method QCI (quadratic conhguration interaction) a correlated ah initio method QMC (quantum Monte Carlo) an explicitly correlated ah initio method QM/MM a technique in which orbital-based calculations and molecular mechanics calculations are combined into one calculation QSAR (quantitative structure-activity relationship) a technique for computing chemical properties, particularly as applied to biological activity QSPR (quantitative structure-property relationship) a technique for computing chemical properties... 

Similarly, there are local and gradient-corrected correlation functionals. For example, here is Perdew and Wang s formulation of the local part of their 1991 correlation functional ... 

In Equation 61, all of the arguments to G except tj are parameters chosen by Perdew and Wang to reproduce accurate calculations on uniform electron gases. The parameter sets differ for G when it is used to evaluate each of Ecfrj.O), EcCrj, ) and -ac(rs)-... 

Different functionals can be constructed in the same way by varying the component functionals—for example, by substituting the Perdew-Wang 1991 gradient-corrected correlation functional for LYP—and by adjusting the values of the three parameters. 

I. P. Perdew and Y. Wang, Accurate and Simple Analytic Representation of the Electron Gas Correlation Energy, Phys. Rev. B, 45,13244 (1992). 

A modified form for Ecjaijs) has been given by Perdew and Wang, and is used in comiection with tlie PW91 functional described in Section 6.2. 

Perdew and Wang (PW86) " proposed modifying the LSDA exchange expression to tliat shown in eq. (6.23), where x is a dimensionless gradient variable, and a, b and c being suitable constants (summation over equivalent expressions for the a and P densities is implicitly assumed). 

Perdew and Wang have proposed an exchange functional similar to B88 to be used in connection with the PW91 correlation functional given below (eq. (6.30)). 

Perdew proposed a gradient correction to the LSDA result. It appeared in 1986 and is known by the acronym P86. 

This functional was later modified to the following form (also a correction to the LSDA energy) by Perdew and Wang in 1991 (PW91 or P91) ... 

Here rr runs over a and (i spins, and have been defined in eqs. (6.23) and (6.25), a and are fitting parameters, and Perdew-Wang parameterization of the... 

We have investigated ground state properties on a first principles basis. Total energy as well as magnetic moment (for FeaNi) were determined with the FLAPW method and the GGA introduced by Perdew and Wang in 1992 by employing the WIEN95 code developed by Blaha et al. 

Perdew, G.H. Whitelaw, M.L. (1991). Evidence that the 90 kD heat shock protein exists in cytosol in heteromeric complexes containing hsp70 and three other proteins with Mr of 63,000, 56,000, 50,000. J. Biol. Chem. 266,6708-6713. 

The local density approximation is highly successful and has been used in density functional calculations for many years now. There were several difficulties in implementing better approximations, but in 1991 Perdew et al. successfully parametrised a potential known as the generalised gradient approximation (GGA) which expresses the exchange and correlation potential as a function of both the local density and its gradient ... 

---