Academic literature on the topic 'Kohn frequency theorem'

This article discusses specific quantum transitions in a few-particle hole gas, localized in a strongly oblate lens-shaped quantum dot. Based on the adiabatic method, the possibility of realizing the generalized Kohn theorem in such a system is shown. The criteria for the implementation of this theorem in a lens-shaped quantum dot, fulfilled in the experiment, is presented. An analytical expression is obtained for the frequencies of resonant absorption of far-infrared radiation by a gas of heavy holes, which depends on the geometric parameters of the quantum dot. The results of experiments on far-infrared absorption in the arrays of p-doped Ge/Si quantum dots grown by molecular beam epitaxy (MBE) with gradually increasing average number of holes in dot are presented. Experimental results show that the Coulomb interaction between the holes does not affect the resonant frequency of the transitions. A good agreement between the theoretical and experimental results is shown.

The recently introduced σ-functionals constitute a new type of functionals for the Kohn–Sham (KS) correlation energy. σ-Functionals are based on the adiabatic-connection fluctuation–dissipation theorem, are computationally closely related to the well-known direct random phase approximation (dRPA), and are formally rooted in many-body perturbation theory along the adiabatic connection. In σ-functionals, the function of the eigenvalues σ of the Kohn–Sham response matrix that enters the coupling constant and frequency integration in the dRPA is replaced by another function optimized with the help of reference sets of atomization, reaction, transition state, and non-covalent interaction energies. σ-Functionals are highly accurate and yield chemical accuracy of 1 kcal/mol in reaction or transition state energies, in main group chemistry. A shortcoming of σ-functionals is their inability to accurately describe processes involving a change of the electron number, such as ionizations or electron attachments. This problem is attributed to unphysical self-interactions caused by the neglect of the exchange kernel in the dRPA and σ-functionals. Here, we tackle this problem by introducing a frequency- and σ-dependent scaling of the eigenvalues σ of the KS response function that models the effect of the exchange kernel. The scaling factors are determined with the help of the homogeneous electron gas. The resulting scaled σ-functionals retain the accuracy of their unscaled parent functionals but in addition yield very accurate ionization potentials and electron affinities. Moreover, atomization and total energies are found to be exceptionally accurate. Scaled σ-functionals are computationally highly efficient like their unscaled counterparts.

Theoretical studies on structure and stretching frequency of the CO molecule physisorbed on the MgO(100) or ZnO(1010) surfaces are reported. The properties of the adsorbed molecule were investigated by means of the recently developed formalism of Kohn-Sham equations with constrained electron density (KSCED). The KSCED method makes it possible to divide a large system into two subsystems and to study one of them using Kohn-Sham-like equations with an effective potential which takes into account the interactions between subsystems. This method (KSCED) was shown to be adequate to study the properties of the CO molecule adsorbed on the MgO(100) surface as reported in a previous paper (Wesolowski et. al.: J. Mol. Struct., THEOCHEM, in press). The effect of the interactions with the surface on the CO stretching frequency and geometry was analyzed for vertically bound (C-down) CO at the Zn-site of the ZnO(1010) surface. The ZnO(1010) surface was represented using several cluster models: Zn2+, (ZnO3)4-, or Zn9O9 embedded in a matrix of point charges. The KSCED frequency shift of the CO stretching vibration is blue-shifted and in good agreement with experiment.

The behaviour of electrons in nanostructures such as quantum wells is of interest for the design of new electronic and electro-optic devices, and also for exploration of basic many-body physics. This thesis develops and tests improved methods for describing such electronic behaviour. The system used for this work was the parabolic quantum well (PQW), an important special system which has recently attracted much experimental and theoretical attention. We firstly report self-consistent nonlinear groundstate solutions of the Poisson equation together with the Thomas-Fermi (TF) hydrostatic equations. In contrast to most previous solutions, all the electron density profiles were inhomogeneous and continuous. We also added a von Weizsacker term with and without the exchange/exchange-correlation to the above treatment, using a novel numerical approach allowing for wider electron gases than previously possible. We also report for the first time the effects of spatially varying effective mass and dielectric function in theories of this type. To investigate infrared response of these systems, we apply new hydrodynamic theories recently proposed by Dobson. By using this type of theory, we simultaneously satisfy the Harmonic Potential Theorem (extended generalized Kohn theorem) and obtain the correct 2D plasmon dispersion, as well as obtaining the correct spacing of standing plasmons. Other inhomogeneous hydrodynamic theories do not achieve this. We also showed analytically an exact solution for a plasmon mode at the Kohn frequency in addition to one found in the Harmonic Potential Theorem. An open hydrodynamic theory was then developed based on this type of mode. Numerical application of Kohn Frequency Theorem theory was shown and the results were compared with other existing hydrodynamic theories.

The behaviour of electrons in nanostructures such as quantum wells is of interest for the design of new electronic and electro-optic devices, and also for exploration of basic many-body physics. This thesis develops and tests improved methods for describing such electronic behaviour. The system used for this work was the parabolic quantum well (PQW), an important special system which has recently attracted much experimental and theoretical attention. We firstly report self-consistent nonlinear groundstate solutions of the Poisson equation together with the Thomas-Fermi (TF) hydrostatic equations. In contrast to most previous solutions, all the electron density profiles were inhomogeneous and continuous. We also added a von Weizsacker term with and without the exchange/exchange-correlation to the above treatment, using a novel numerical approach allowing for wider electron gases than previously possible. We also report for the first time the effects of spatially varying effective mass and dielectric function in theories of this type. To investigate infrared response of these systems, we apply new hydrodynamic theories recently proposed by Dobson. By using this type of theory, we simultaneously satisfy the Harmonic Potential Theorem (extended generalized Kohn theorem) and obtain the correct 2D plasmon dispersion, as well as obtaining the correct spacing of standing plasmons. Other inhomogeneous hydrodynamic theories do not achieve this. We also showed analytically an exact solution for a plasmon mode at the Kohn frequency in addition to one found in the Harmonic Potential Theorem. An open hydrodynamic theory was then developed based on this type of mode. Numerical application of Kohn Frequency Theorem theory was shown and the results were compared with other existing hydrodynamic theories.
Thesis (PhD Doctorate)
Doctor of Philosophy (PhD)
School of Science
Science, Environment, Engineering and Technology
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