Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Single-electron charging spectra: from natural to artificial atoms

We present a theoretical study of the charging spectra in natural and artificial atoms. We apply a model electrostatic potential created by a homogenously charged sphere. This model potential allows for a continuous passage from the Coulomb potential of the nucleus to parabolic confinement potential of quantum dots. We consider electron systems with N=1,…,10 electrons with the use of the Hartree–Fock method. We discuss the qualitative similarities and differences between the chemical potential spectrum of electron systems bound to nucleus and confined in quantum dots.     

Universal elementary constituents of potential transformations shifting waves (qualitative theory)

It is shown that the potential perturbation that shifts a chosen standing wave in space is a block of potential barrier and well for every wave bump between neighbouring knots. The algorithms shifting the range of the primary localization of a chosen bound state in a potential well of finite width are as well applicable to the scattering functions if states of the continuous spectrum are considered as bound states normalized to unity but distributed on an infinite interval with vanishing density. The potential perturbations of the same type on the half-axis concentrate the scattering wave at the origin, thus creating a bound state embedded into the continuous spectrum (zero width resonance).     

Electronic molecule-like spectrum of quantum wells in crossed fields

We show that an electron confined to a single finite parabolic quantum well in crossed electric and magnetic fields can behave as a double quantum well system. The magnetic field is parallel to the heterostructure layers and the electric field is perpendicular to those. For a suitable choice of both fields and quantum well width, the electron can be confined to a double quantum well effective potential that is very similar to the electronic potential model for diatomic molecules. The double quantum well spectrum is calculated using a numerical algorithm based on semiclassical methods. A physical interpretation of this quantum system is given based on the analogy to the electrons bound to diatomic molecules.     

On the Zero-Energy-Limit Solution for the Modified Gross–Pitaevskii Equation

The modified Gross–Pitaevskii equation was derived and solved to obtain the 1D solution in the zero-energy limit. This stationary solution could account for the dominated contributions due to the kinetic effect as well as the chemical potential in inhomogeneous Bose gases.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Characteristics of transmission of electrons in a quantum wire tangentially attached to a superconductor ring threaded by magnetic flux

We present numerical investigations of the transmission properties of electrons in a normal quantum wire tangentially attached to a superconductor ring threaded by magnetic flux. A point scatterer with a δ -function potential is placed at node to model scattering effect. We find that the transmission characteristics of electrons in this structure strongly depend on the normal or superconducting state of the ring. The transmission probability as a function of the energy of incident electrons, in the case of a superconductor ring threaded by one quantum magnetic flux, emerges one deep dip, imposed upon the first broad bump in spectrum. This intrinsic conductance dip originates from the superconductor state of the ring. When increasing the magnetic flux from one quantum magnetic flux to two, the spectrum shifts toward higher energy region in the whole. This conductance dip accordingly shifts and appears in the second bump. In the presence of a point-scatterer at the node, the spectrum is substantially modified. Based on the condition of the formation of the standing wave functions in the ring and the broken of the time-reserve symmetry of Schr?dinger equation after switching magnetic flux, the characteristics of transmission of electrons in this structure can be well understood. Received 6 November 2001     

Tests of quantum electrodynamics using ion traps

Experiments in ion traps on the g factors for the free and the bound electron in low-Z, hydrogen-like ions have provided the most accurate tests of quantum-electrodynamics calculations. Moreover they have been used to determine new and precise values for fundamental constants. Extensions to more stringent tests using ions of higher values of the nuclear charge Z are on the way. Also other QED tests such as Lamb shifts or hyperfine structures in H-like ions using traps will be feasible in the near future. The tests in bound systems, however, will be limited by nuclear structure effects which are difficult to calculate. Assuming the QED calculations as correct, the experimental results may be used to determine nuclear contributions and thus support nuclear models. Contribution presented at the TCP06, Vancouver Island, 2006.     

Working group report: Quantum chromodynamics

This is the report of the subgroup QCD of Working Group-4 at WHEPP-9. We present the activities that had taken place in the subgroup and report some of the partial results arrived at following the discussion at the working group meetings.     

Analysis of reflectance and modulation spectroscopic lineshapes in optoelectronic device structures

We discuss the spectral lineshapes of reflectance and modulated reflectance (MR) measurements on optoelectronic device structures such as epi-layers, quantum wells (QWs), vertical-cavity surface emitting-lasers (VCSELs) and resonant-cavity light-emitting diodes (RCLEDs). We consider the various methods for the extraction of built-in electric fields and band-gap energies from Franz-Keldysh oscillations (FKO), using the example of a tensilely strained InGaAs QW system, whose InGaAsP barriers yield strong FKO. We describe how critical point transition energies can be easily obtained by eye from Kramers-Kronig (KK) transforms of low field or QW modulation spectra, using the example of the modulated transmittance spectra of dilute-nitrogen InGaAsN p-i-n structures. We also discuss how the ordinary reflectivity spectrum, usually acquired at the same time as the MR signal, may also be exploited to extract layer thicknesses and compositions, and information about the active QW absorption spectrum in VCSEL and RCLED structures.