Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations

On the conjoint gradient correction to t

On the conjoint gradient correction to the Hartree—Fock kinetic and exchange energy density functionals

✍ José L. Gázquez; Juvencio Robles 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB 👁 1 views

The kinetic and the exchange energy functionals are expressed in the form T [ p ] = CTFj drp5/3(r)f.,(s) and K [ p ] = C,/drp4/3(r)fK(s), where C,, = (3/10)(3.rr2)2/3 and C , = -(3/4)(3/7~)'/~ are the Thomas-Fermi and the Dirac coefficients, respectively, and s = lVp(r)l/C, p4l3(r), with C, = 2 ( 3