A new constructive approach for deriving a quantum field chemistry (wc) is proposed. As a matter of fact, the approach is a direct application of the concept of spontaneously broken symmetry of a free-electron-field vacuum to the exact definition of a condensed-state chemical microstructure. The main idea is to identify the properly modified ground states of the vacuum with ground states of some compact quasi-molecular systems condensed in a set of "kinY- Such clusters may be used to simulate some active centers that bear the responsibility for strong effects of nonlinearity and dissipation in condensed states. Some results of AwF-calculation of small active Rh-clusters (n = 2,3,4) are taken under consideration to illustrate that such clusters resemble neither fragments of bulk solids nor molecules in a gas.
A constructive approach for deriving the approximating quasiparticle energy density functional is proposed. As a matter of fact, the proposed approach is the direct development of the Kohn-Sham quasiparticle concept and the Levy-Valone approach. The approach presented takes into account a pseudopotential character of the exchange-correlation part of the density functional and results in a system of functional equations to obtain ground-state energies of many-electron systems.
Preamble and IntroductionThe density functional theory has a long history begun by the fundamental works by Thomas and Gombas [7] (also see Ref. 8). A large volume of literature is devoted to the density functional theory [9-521. The density functional theory has some advantages in the quantum theory of atoms, molecules, and solid state, which are the result of one-particle pictures of many-body systems adopted there, and it simplifies computational problems. The density functional theory is a powerful approach that does not exhaust all of their possibilities.In the literature there exists a view that the density functional theory has the correct mathematical foundation based on the Hohenberg-Kohn theorem [16], which is the formal justification of the density functional theory. What does the Hohenberg-Kohn theorem represent?This theorem states the existence of the universal energy density functional for a fixed N-particle system where p(r) is the density of this system with and not of Vext(r). Therefore, F [ p ] is also universal because it only needs to be computed once for all times and for all many-particle systems. Then the groundstate energy and the ground-state density p(r) are determined from the variational
A quantum field mechanics of an electron subsystem in 3D physical space as the topology of compact atomic clusters with spontaneously broken local canonical symmetry is used for investigation of different types of microdefects in the condensed state of transition metals. The theory is illustrated with results of calculation of small compact Fen clusters (n = 2,6,14).
Methods of physical and numerical experiments are used to investigate formation of quantum dissipative silver nanostructures on polypropylene microfibrous condensed-state carriers under two-stage activation by UV-and microwave radiation. For these two nanoprocessing stages, two different mechanisms of quantum activated silver nanoparticle relaxation are suggested, including dissipation of their energy into the polymeric matrix through the exciton femtosecond and phonon picosecond channels. A comparison of the results of mathematical modeling and physical experiments testifies to the adequacy of these models to the physical processes of self-assembly and self-organization of polymeric biomimetic fibrous material modified by silver nanoparticles.
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