Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms

作者: Mel Levy , John P. Perdew

DOI: 10.1103/PHYSREVA.32.2010

关键词:

摘要: … The exchange energy functional E x [n] and potential vx ([n]; r)≡ δ E x/δn (r) must satisfy E x [n]+ F d 3 rn (r) r⋅∇ vx ([n]; r)= 0, while the correlation energy and potential must satisfy E c [n…

参考文章(48)
Philip Coppens, Edwin D. Stevens, Accurate X-Ray Diffraction and Quantum Chemistry: The Study of Charge Density Distributions Advances in Quantum Chemistry. ,vol. 10, pp. 1- 35 ,(1977) , 10.1016/S0065-3276(08)60577-8
O. Gunnarsson, B. I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Physical Review B. ,vol. 13, pp. 4274- 4298 ,(1976) , 10.1103/PHYSREVB.13.4274
J. K. Percus, The role of model systems in the few-body reduction of theN-fermion problem International Journal of Quantum Chemistry. ,vol. 13, pp. 89- 124 ,(1978) , 10.1002/QUA.560130108
A K Theophilou, The energy density functional formalism for excited states Journal of Physics C: Solid State Physics. ,vol. 12, pp. 5419- 5430 ,(1979) , 10.1088/0022-3719/12/24/013
John P. Perdew, Mel Levy, Extrema of the density functional for the energy: Excited states from the ground-state theory. Physical Review B. ,vol. 31, pp. 6264- 6272 ,(1985) , 10.1103/PHYSREVB.31.6264
M. Levy, Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem Proceedings of the National Academy of Sciences of the United States of America. ,vol. 76, pp. 6062- 6065 ,(1979) , 10.1073/PNAS.76.12.6062
Per-Olov Löwdin, Scaling problem, virial theorem, and connected relations in quantum mechanics Journal of Molecular Spectroscopy. ,vol. 3, pp. 46- 66 ,(1959) , 10.1016/0022-2852(59)90006-2
L. Szasz, I. Berrios-Pagan, G. McGinn, Density-Functional Formalism Zeitschrift für Naturforschung A. ,vol. 30, pp. 1516- 1534 ,(1975) , 10.1515/ZNA-1975-1203
P Ziesche, The virial and Hellmann-Feynman theorems of an inhomogeneous electron gas Journal of Physics C: Solid State Physics. ,vol. 13, pp. 3625- 3637 ,(1980) , 10.1088/0022-3719/13/19/007