Approximating quasi‐particle density functional calculations of small active clusters: Strong electron correlation effects

Abstract

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.

Formation of silver nanoparticles on polypropylene microfibrous carriers

“…Consistent theoretical substantiation of mechanisms of nonequilibrium nanostructure evolution within quantum theory of relaxation processes makes the problem of describing nonlinear dissipative particles of biomimetic materials to go beyond the limits of conventional approaches considering only the energy dissipation channels linear in the phonon and electron one-particle quantum degrees of freedom of the condensed state and neglecting nonlinear dissipative channels of compound (swarm) quantum quasiparticles on the nanolevel. Motion of components of the compound quantum quasiparticles is strongly correlated due to their intra-quasiparticle quantum entanglement described by nonlinear quantum order parameterskinematic density waves [5]. The quantum-chemical and classical molecular-dynamic computational methods based on one-particle nonrelativistic approaches are not quite adequate for problems of dissipative quantum dynamics of biomimetic nanosystems.…”

Modeling of nanomaterial structure based on quantum-sized mesoparticles

“…A strong kinematic correlation in the configuration space ℜ is associated with the swarming mechanism [7]. Once a swarming pair of particles has been formed, a fragment of their configuration space reduces to the fractal configuration of the subspace of the collective swarm variable ξ: Introduction of the mesolevel in the concept of quantum-field chemistry (QFC) [3][4][5][6] is based on the assumption that the mesoprocesses are nonequivalent quantum-dimensional transformations of particles. This level with specific quantum-dimensional effects provides the basis for the micro-and macrolevels in nanomaterials (see Fig.…”

“…This is the case at least for two problems of natural sciences, namely, the ultrahigh energy in cosmology and elementary particle physics and the mesoscale level intermediate between micro-and macrostructures of nanomaterials [2]. A solution to the fundamental problem on the status of the physical and chemical laws acting on the mesoscale level of nanomaterials in relation to the quantum and classical laws of micro-and macroscale levels is important for successful development of nanotechnologies including biotechnologies [3][4][5][6]. The state of the art of the key aspects of this problem is considered in the present work.…”

The study of self-assembly and self-organization of atomic metal nanoparticles of iron group by Monte Carlo method

“…Для расчета поверхности по-тенциальной энергии (ППЭ) кластера β-связанных наноботов используется парное приближение. Энергия пар-ного β-взаимодействия атомов-нано-ботов М-М рассчитывается методом нелокального функционала плотности [2][3][4][5].…”

“…В работе для точного описания влияния степени запутанности наночастиц на процессы квантовой кинетики релак-сации их систем использован метод Монте-Карло. Потенциалы рассчита-ны методом нелокального функциона-ла плотности [2]. Решение строится, следуя методике изложенной в [3][4][5].…”