Wiley, International Journal of Quantum Chemistry, 2(91), p. 151-156, 2002
DOI: 10.1002/qua.10432
Full text: Download
We introduce a local density formalism, where the total energy of the system is obtained as a function of the orbital occupancies {nμσ}. The exchange energy, EX is written in terms of the electrostatic interaction between a charge nμσ and its hole (1 − nμσ), while the correlation energy is analyzed by means of a Hubbard Hamiltonian using a dynamic field approximation. Once the exchange correlation energy is obtained as an explicit function of the {nμσ}, our orbital occupancy method is completely defined. Our approach is then applied to bulk diamond, Si, and zinc-blende GaN, as well as the benzene molecule. The results obtained show that this approach offers an interesting alternative to the well-established density functional theory methods based on the electron density ρ( ). © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003