Machine learning for predictive condensed-phase simulation

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using accurate, correlated quantum chemistry, and predict energies and forces in molecular aggregates ranging from clusters to solid and liquid phases. The widely used electronic-structure methods based on density-functional theory (DFT) give poor accuracy for molecular materials like water, and we show how our techniques can be used to generate systematically improvable corrections to DFT. The resulting corrected DFT scheme gives remarkably accurate predictions for the relative energies of small water clusters and of different ice structures, and greatly improves the description of the structure and dynamics of liquid water.

Photoluminescence investigation of InAs bimodal self-assembled quantum dots state filling

Self-assembled InAs quantum dots were prepared on GaAS(100)) substrate in a solid source molecular beam epitaxy system The distribution and topographic images of uncapped dots were studied by atomic force microscope. The statistical result shows that the quantum dots are bimodal distribution. The photoluminescence spectrum results shows that the intensity of small size quantum dots dominated, which may be due to: (1) the state density of large quantum dots lower than that of small quantum dots; (2) the carriers capture rate of large size quantum dots is small relative to that of small ones; (3) there is a large strain barrier between large quantum dots and capping layer, and the large strain is likely to produce the defect and dislocation, resulting in a probability carriers transferring from large quantum dots to small dots that is very small with temperature increasing.

Room temperature photoluminescence of tensile-strained Ge/Si0.13Ge0.87 quantum wells grown on silicon-based germanium virtual substrate

We report a room temperature study of the direct band gap photoluminescence of tensile-strained Ge/Si0.13Ge0.87 multiple quantum wells grown on Si-based germanium virtual substrates by ultrahigh vacuum chemical vapor deposition. Blueshifts of the luminescence peak energy from the Ge quantum wells in comparison with the Ge virtual substrate are in good agreement with the theoretical prediction when we attribute the luminescence from the quantum well to the c Gamma 1-HH1 direct band transition. The reduction in direct band gap in the tensile strained Ge epilayer and the quantum confinement effect in the Ge/Si0.13Ge0.87 quantum wells are directly demonstrated by room temperature photoluminescence.

Asymmetric quantum-confined Stark effects of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

Quantum-confined Stark effects in GaAs/AlxGa1-xAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of an electric field in different directions. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that the electron and hole energy levels and the optical transition energies can cause blueshifts when the electric field is applied along the opposite to the growth direction. Our calculated results are useful for the application of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices. (c) 2005 American Institute of Physics.

A new type of photoelectric response in a double barrier structure with a wide quantum well

We have calculated the photoelectric response in a specially designed double barrier structure. It has been verilied that a transfer of the internal photovoltaic effect in the quantum well to the tunnelling transport through above-barrier quasibound states of the emitter barrier may give rise to a remarkable photocurrent.

Effective-mass theory for hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

The electronic structures in the hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that (1) electronic energy levels decrease monotonically, and the energy difference between the energy levels increases as the GaAs quantum dot (QD) height increases; (2) strong state mixing is found between the different energy levels as the GaAs QD width changes; (3) the hole energy levels decrease more quickly than those of the electrons as the GaAs QD size increases; (4) in excited states, the hole energy levels are closer to each other than the electron ones; (5) the first heavy- and light-hole transition energies are very close. Our theoretical results agree well with the available experimental data. Our calculated results are useful for the application of the hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices.

Electrical manifestation of the quantum-confined Stark effect by quantum capacitance response in an optically excited quantum well

We have studied the capacitance-voltage characteristics of an optically excited wide quantum well. Both self-consistent simulations and experimental results show the striking quantum contribution to the capacitance near zero bias which is ascribed to the swift decreasing of the overlap between the electron and hole wave functions in the well as the longitudinal field goes up. This quantum capacitance feature is regarded as an electrical manifestation of the quantum-confined Stark effect.

Quantum-confined Stark effects of InAs/GaAs self-assembled quantum dot

Quantum-confined Stark effects in InAs/GaAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of perpendicular and parallel electric field. In our calculation, the effect of finite offset, valence band mixing, and strain are all taken into account. The results show that the perpendicular electric field weakly affects the electron ground state and hole energy levels. The energy levels are affected strongly by the parallel electric field. For the electron, the energy difference between the ground state and the first excited state decreases as electric field increases. The optical transition energies have clear redshifts in electric field. The theoretical results agree well with the available experimental data. Our calculated results are useful for the application of quantum dots to photoelectric devices. (C) 2000 American Institute of Physics. [S0021-8979(00)11001-7].

Optical-phonon modes and Frohlich potential in quantum dots

By extending the microscopic dipole model on optical-phonon modes as applied in quantum wells and quantum wires, to rectangular quantum dots (QD), optical phonon modes and their accompanying Frohlich potentials in QD are calculated and classified. When the bulk phonon dispersion is ignored, the optical phonon modes in QD can be clearly divided into the confined LO- and TO-bulk-like modes and the extended interface-like modes. Among the interface-like modes, a special attention is given to the corner modes, whose anisotropic behavior is depicted in the long wavelength limit. Based on the numerical results, a set of analytical formula are proposed to approximately describe the bulk-like modes, for which both the optical displacements and Frohlich potentials vanish at the interfaces. (C) 2000 Elsevier Science Ltd. All rights reserved.

OPTICAL-PHONON MODES AND FROHLICH POTENTIAL IN ONE-DIMENSIONAL QUANTUM-WELL WIRES

By extending our microscopic model on optical-phonon modes in quantum wells to one-dimensional (1D) quantum-well wires (QWW), the optical displacements and associated electrostatic potentials of optical-phonon modes in 1D QWW are calculated. The modes can be clearly divided into confined LO bulklike, TO bulklike modes, and extended interfacelike modes provided the bulk phonon dispersion is ignored. The character of each type of mode is illustrated with special attention to the interfacelike modes, which are hybrids of longitudinal- and transverse-optical waves from the corresponding bulk materials. Based on the numerical results, approximate analytical formulas for bulklike modes are presented. As in 2D wells, both the optical displacements and Frohlich potentials for the bulklike modes vanish at the interfaces. The finite dispersion of bulk phonons has a more pronounced effect on the 1D phonon modes because interfacelike modes show mixed characteristics of 2D interface and bulklike modes.

Quantum Measurement of Single Electron State by a Mesoscopic Detector

A realistic measurement setup for a system such system measured by a mesoscopie detector,is theoretically as a charged two-state （qubit） or multi-state quantum studied. To properly describe the measurement-induced back-action,a detailed-balance preserved quantum master equation treatment is developed. The established framework is applicable for arbitrary voltages and temperatures.

Conformal irradiation to moving targets in heavy ion radiotherapy with raster-scanning beam delivery system: (II) feasibility experiments

Within the framework of the pilot heavy-ion therapy facility at GSI equipped with an active beam delivery system of advanced raster scanning technique, a feasibility study on actively conformal heavy-ion irradiation to moving tumors has been experimentally conducted. Laterally, real-time corrections to the beam scanning parameters by the raster scanner, leading to an active beam tracing, compensate for the lateral motion of a target volume. Longitudinally, a mechanically driven wedge energy degrader (called depth scanner) is applied to adjust the beam energy so as to locate the high-dose Bragg peak of heavy ion beam to the slice under treatment for the moving target volume. It has been experimentally shown that compensations for lateral target motion by the raster scanner and longitudinal target shift by the depth scanner are feasible.

地幔压力下CaSiO3 Perovskite状态方程和弹性常数的第一性原理研究

In the past decade density functional theory (DFT) has made its way from a peripheral position in quantum chemistry to center. Of course the often excellent accuracy of the DFT based methods has provided the primary driving force of this development. This dissertation is devoted to the study of physical and chemical properties of planetary materials by first-principle calculation. The concerned properties include the geometry, elastic constants and anisotropy. In the first chapter, we give a systematic introduction to theoretical background and review its progress. Development of quantum chemistry promotes the establishment of DFT. Theorem of Hohenberg-Kohn is the fundament of DFT and is developed to Kohn-Sham equation, which can be used to perform real calculations. Now, new corrections and extensions, together with developed exchange-correlation, have made DFT more accurate and suitable for larger systems. In the second chapter, we focus on the calculational methods and technical aspects of DFT. Although it is important to develop methods and program, external package are still often used. At the end of this chapter, we briefly some widely used simulation package and the application of DFT. In the third chapter, we begin to focus on properties of real materials by first principles calculation. We study a kind of minerals named Ca perovskite, investigate its possible structure and anisotropy at Earth’s mental condition. By understanding and predicting geo-physically important materials properties at extreme conditions, we can get the most accurate information to interpret seismic data in the context of likely geophysical processes.

Multiple-User Quantum Optical Communication

A fundamental understanding of the information carrying capacity of optical channels requires the signal and physical channel to be modeled quantum mechanically. This thesis considers the problems of distributing multi-party quantum entanglement to distant users in a quantum communication system and determining the ability of quantum optical channels to reliably transmit information. A recent proposal for a quantum communication architecture that realizes long-distance, high-fidelity qubit teleportation is reviewed. Previous work on this communication architecture is extended in two primary ways. First, models are developed for assessing the effects of amplitude, phase, and frequency errors in the entanglement source of polarization-entangled photons, as well as fiber loss and imperfect polarization restoration, on the throughput and fidelity of the system. Second, an error model is derived for an extension of this communication architecture that allows for the production and storage of three-party entangled Greenberger-Horne-Zeilinger states. A performance analysis of the quantum communication architecture in qubit teleportation and quantum secret sharing communication protocols is presented. Recent work on determining the channel capacity of optical channels is extended in several ways. Classical capacity is derived for a class of Gaussian Bosonic channels representing the quantum version of classical colored Gaussian-noise channels. The proof is strongly mo- tivated by the standard technique of whitening Gaussian noise used in classical information theory. Minimum output entropy problems related to these channel capacity derivations are also studied. These single-user Bosonic capacity results are extended to a multi-user scenario by deriving capacity regions for single-mode and wideband coherent-state multiple access channels. An even larger capacity region is obtained when the transmitters use non- classical Gaussian states, and an outer bound on the ultimate capacity region is presented

Letter to nephew, June 7, 1881

Handwritten letter dated June 7, 1881, to nephew, Daniel Avery Whedon.