Density Functional Theory Observable Quantum Chemistry

6 DENSITY FUNCTIONAL THEORY OBSERVABLE QUANTUM CHEMISTRY 

The main weakness of the Hartree-Fock method, namely the lack in correlation energy, is ingeniously restored by the Density Functional method 

Either Eq. (4.370) or (4.371) fulfills the general matrix equation of type (4.279) for the energy solution  

Quantum Nanochemistry-Volume I Quantum Theory and Observability 

The quest for various approximations for the exchange-correlation energy density J p) had spatmed the last decades in quantum chemistry, and will be in the next reviewed (Putz, 2008). Here we will thus present the red line of its implementation as will be further used for the current aromaticity apphcations. 

---

Density Functional Theory Observable Quantum Chemistry.468... 

Chapter 4 Quantum Mechanics for Quantum Chemistry) Based on the first principles of quantum mechanics as explained in the previous chapters and sections, this chapter highlights quantum theory s evolution within the matter systems and with constraints (boundaries). Firstly, the Feynman path integral formalism is discussed and then applied to atomic, quantum barrier and quantum harmonic vibration followed by density-matrix approach. A detailed perspective of the Hartree-Fock and Density Functional pictures of many electronic systems as well as electronic occupancies via the Koopmans theorem finally leads to a further generalization of the Heisenberg observability and its first application to mesosystems. 

---