Action Density Functional Theory

A. K. Rajagopal

Jaime Keller

We analyze the notion of Density Functional Theory from the definition of a density of action over spacetime. We derive a theory to obtain the energy as a function of particle density, which contains the standard Density Functional Theory (DFT) and enlarges it by considering in one functional both the density of particles and the energy density per particle. The formulation presents a mathematical structure where the particle density is a factor of the energy per particle. The starting point is the definition of a global action density K(x) from which, by successive projections, the density Kj for a given type j of particles is projected. This density is then factorized into gauge dependent factors, which are shown to generate known relations and structures of quantum mechanics. Within DFT the minimization of the energy density functional, with respect to changes in the density, contains as a consequence two terms: the first corresponds to the standard density functional theory for non-interacting particles, and the second to the optimization of the kinetic and the interparticle interaction energy, terms that go beyond the standard DFT. We show explicitly the relation of the present approach to standard Wave Quantum Mechanics and show explicitly the reasons within spacetime- action of several basic postulates of Quantum Mechanics.

Reiner M. Dreizler, Eberhard K. U. Gross

Mihai V. Putz

Primer Density Functional Theory Basics of Density Functional Theory (DFT) Physical Realizations of DFT Popular Density Functionals of Energy Chemical Realization of DFT Primer Density Functional Bose-Einstein Condensation Theory Basics of the Bose-Einstein Condensation (BEC) PSI-Density Functional Theory of Bose-Einstein Condensation Modern Quantum Theories of Chemical Bonding Bondonic Picture of Chemical Bond Chemical Action Picture of Chemical Bond Fermionic-Bosonic Picture of Chemical Bond

G. F. Bertsch, Kazuhiro Yabana

Joachim Alexander Maruhn, P.‐G. Reinhard, E. Suraud