Evaluating boundary dependent errors in QM/MM simulations.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations provide a powerful tool for studying chemical reactions, especially in complex biochemical systems. In most works to date, the quantum region is kept fixed throughout the simulation and is defined in an ad hoc way based on chemical intuition and available computational resources. The simulation errors associated with a given choice of the quantum region are, however, rarely assessed in a systematic manner. Here we study the dependence of two relevant quantities on the QM region size: the force error at the center of the QM region and the free energy of a proton transfer reaction. Taking lysozyme as our model system, we find that in an apolar region the average force error rapidly decreases with increasing QM region size. In contrast, the average force error at the polar active site is considerably higher, exhibits large oscillations and decreases more slowly, and may not fall below acceptable limits even for a quantum region radius of 9.0 A. Although computation of free energies could only be afforded until 6.0 A, results were found to change considerably within these limits. These errors demonstrate that the results of QM/MM calculations are heavily affected by the definition of the QM region (not only its size), and a convergence test is proposed to be a part of setting up QM/MM simulations.

Studies on the optimum protein to energy ratio of African catfish (Clarias batrachus Burchell)

A laboratory trial was conducted to determine the optimum dietary protein to energy (P/E) ratio of African catfish, Clarias gariepinus. The experiment was carried out in a flow-through system for 6 weeks. There were 12 treatments each with two replicates having 10 fish each with a mean initial weight of 1.80 ± 0.02g. Twelve semi-purified diets were formulated with four digestible crude protein levels (23, 26.5, 30 and 33.5%) and three digestible energy levels (2.25, 2.75 and 3.25 Kcal/g). The fish were fed three times daily at satiation level. The results of the study showed that, diet containing 33.5% digestible protein and 2.75 kcal/g digestible energy with a protein to energy ratio of 121 .8 (mg protein/kcal) appeared to be best utilized for growth.

Cryogenic on-chip multiplexer for the study of quantum transport in 256 split-gate devices

We present a multiplexing scheme for the measurement of large numbers of mesoscopic devices in cryogenic systems. The multiplexer is used to contact an array of 256 split gates on a GaAs/AlGaAs heterostructure, in which each split gate can be measured individually. The low-temperature conductance of split-gate devices is governed by quantum mechanics, leading to the appearance of conductance plateaux at intervals of 2e^2/h. A fabrication-limited yield of 94% is achieved for the array, and a "quantum yield" is also defined, to account for disorder affecting the quantum behaviour of the devices. The quantum yield rose from 55% to 86% after illuminating the sample, explained by the corresponding increase in carrier density and mobility of the two-dimensional electron gas. The multiplexer is a scalable architecture, and can be extended to other forms of mesoscopic devices. It overcomes previous limits on the number of devices that can be fabricated on a single chip due to the number of electrical contacts available, without the need to alter existing experimental set ups.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.

Quantum phase transitions in the S=1/2 distorted diamond chain

By means of the second derivative of the ground-state and first-excited energy, the quantum phase transitions (QPTs) for the distorted diamond chain (DDC) with ferromagnetic and antiferromagnetic frustrated interactions and the trimerized case are investigated, respectively. Our results show the plentiful quantum phases owing to the spin interaction competitions in the model. Meanwhile, by using the transfer-matrix renormalization-group technique, we study the two-site thermal entanglement of the DDC model in the thermodynamic limit for a further understanding of the QPTs.

Influence of V/III ratio on the structural and photoluminescence properties of In0.52AlAs/In0.53GaAs metamorphic high electron mobility transistor grown by molecular beam epitaxy

A series of metamorphic high electron mobility transistors (MMHEMTs) with different V/III flux ratios are grown on GaAs (001) substrates by molecular beam epitaxy (XIBE). The samples are analysed by using atomic force microscopy (AFM), Hall measurement, and low temperature photoluminescence (PL). The optimum V/III ratio in a range from 15 to 60 for the growth of MMHEMTs is found to be around 40. At this ratio, the root mean square (RMS) roughness of the material is only 2.02 nm; a room-temperature mobility and a sheet electron density are obtained to be 10610.0cm(2)/(V.s) and 3.26 x 10(12)cm(-2) respectively. These results are equivalent to those obtained for the same structure grown on InP substrate. There are two peaks in the PL spectrum of the structure, corresponding to two sub-energy levels of the In0.53Ga0.47 As quantum well. It is found that the photoluminescence intensities of the two peaks vary with the V/III ratio, for which the reasons are discussed.

Electronic structure of a hydrogenic acceptor impurity in semiconductor nano-structures

The electronic structure and binding energy of a hydrogenic acceptor impurity in 2, 1, and 0-dimensional semiconductor nano-structures (i.e. quantum well (QW), quantum well wire (QWW), and quantum dot (QD)) are studied in the framework of effective-mass envelope-function theory. The results show that (1) the energy levels monotonically decrease as the quantum confinement sizes increase; (2) the impurity energy levels decrease more slowly for QWWs and QDs as their sizes increase than for QWs; (3) the changes of the acceptor binding energies are very complex as the quantum confinement size increases; (4) the binding energies monotonically decrease as the acceptor moves away from the nano-structures' center; (5) as the symmetry decreases, the degeneracy is lifted, and the first binding energy level in the QD splits into two branches. Our calculated results are useful for the application of semiconductor nano-structures in electronic and photoelectric devices.

Electromagnetic-field-induced cohesive force enhancement in a metallic nanowire

We theoretically study the conducting electronic contribution to the cohesive force in a metallic nanowire irradiated under a transversely polarized external electromagnetic field at low temperatures and in the ballistic regime. In the framework of the free-electron model, we have obtained a time-dependent two-level electronic wavefunction by means of a unitary transformation. Using a thermodynamic statistical approach with this wavefunction, we have calculated the cohesive force in the nanowire. We show that the cohesive force can be divided into two components, one of which is independent of the electromagnetic field (static component), which is consistent with the existing results in the literature. The magnitude of the other component is proportional to the electromagnetic field strength. This extra component of the cohesive force is originally from the coherent coupling between the two lateral energy levels of the wire and the electromagnetic field.

Experimental verification on the origin of plateau-like current-voltage characteristics of resonant tunneling diodes

Current-voltage (I-V) characteristics of GaAs-based resonant tunneling diodes have been investigated in the presence of a perpendicular magnetic field. Electron resonant tunneling is strongly suppressed by the applied magnetic field, leading to peak current decreasing with increasing magnetic field. The observed plateau-like structures appear in negative differential resistance region on the I-V curves and are magnetic-field dependent. The plateau-like structures are due to the coupling between the energy levels in the emitter well and in the main quantum well. (C) 2004 American Institute of Physics.

Observations on subband electron properties in In0.65Ga0.35As/In0.52Al0.48As MM-HEMT with Si delta-doped on the barriers

Magneto-transport measurements have been carried out on a Si delta-doped In0.65Ga0.35As/In0.52Al0.48As metamorphic high-electron-mobility transistor with InP substrate in a temperature range between 1.5 and 60 K under magnetic field up to 13 T. We studied the Shubnikov-de Haas (SdH) effect and the Hall effect for the In0.65Ga0.35As/In0.52Al0.48As single quantum well occupied by two subbands and obtained the electron concentration and energy levels respectively. We solve the Schrodinger-Kohn-Sham equation in conjunction with the Poisson equation self-consistently and obtain the configuration of conduction band, the distribution of carriers concentration, the energy level of every subband and the Fermi energy. The calculational results are well consistent with the results of experiments. Both experimental and calculational results indicate that almost all of the delta-doped electrons transfer into the quantum well in the temperature range between 1.5 and 60 K.

Photoluminescence of AlGaAs/InGaAs/GaAs pseudomorphic HEMTs with different thickness of spacer layer

The photoluminescence spectra of the single delta -doped AlGaAs/InGaAs/GaAs pseudomorphic HEMTs with different thickness of spacer layer were studied. There are two peaks in the PL spectra of the structure corresponding to two sub-energy levels of the InGaAs quantum well. It was found that the photoluminescence intensity ratio of the two peaks changes with the spacer thickness of the pseudomorphic HEMTs. The reasons were discussed. The possible use of this phenomenon in optimization of pseudomorphic HEMTs was also proposed. (C) 2001 Elsevier Science B.V. All rights reserved.

Using photoluminescence as optimization criterion to achieve high-quality InGaAs/AlGaAs pHEMT structure

The single delta -doped InGaAs/AlGaAs pseudomorphic HEMT structure materials were grown by molecular beam epitaxy. The photoluminescence spectra of the materials were studied. There are two peaks in the photoluminescence spectra of the materials, corresponding to two sub energy levels of InGaAs quantum well. The ratio of the two peak's intensity was used as criterion to optimize the layer structures of the materials. The material with optimized layer ;tructures exhibits the 77 It mobility and two-dimensional electron gas density of 16 500 cm(2)/Vs and 2.58 x 10(12) cm(-2) respectively, and the 300 K mobility and two-dimensional electron gas density of 6800 cm(2)/Vs and 2.55 x 10(12) cm(-2) respectively. The pseudomorphic HEMT devices with gate length of 0.2 mum were fabricated using this material. The maximum transconductance of 650 mS/mm and the cut-off frequency of 81 GHz were achieved. (C) 2001 Elsevier Science B.V. All rights reserved.

Electronic states of a two-dimensional electron system in a lateral superlattice and a perpendicular magnetic field

The electronic state of a two-dimensional electron system (2DES) in the presence of a perpendicular uniform magnetic field and a lateral superlattice (LS) is investigated theoretically. A comparative study is made between a LS induced by a spatial electrostatic potential modulation (referred to as a PMLS) and that induced by a spatial magnetic-field modulation (referred ro asa MMLS). By utilizing a finite-temperature self-consistent Hartree-Fock approximation scheme; the dependence of the electronic state on different system parameters (e.g., the modulation period, the modulation strength, the effective electron-electron interaction strength, the averaged electron density, and the system temperature) is studied in detail. The inclusion of exchange effect is found to bring qualitative changes to the electronic state of a PMLS, leading generally to a nonuniform spin splitting, and consequently the behavior of the electronic state becomes similar to that of a MMLS. The Landau-level coupling is taken into account, and is found to introduce some interesting features not observed before. It is also found that, even in the regime of intermediate modulation strength, the density dependence of the spin splitting of energy levels, either for a PMLS or a MMLS, can be qualitatively understood within the picture of a 2DES in a perpendicular magnetic field with the modulation viewed as a perturbation. [S0163-1829(97)02248-0].

Monostable-Bistable Transition Logic Element (MOBILE) Model for Single-Electron Transistors

The traditional monostable-bistable transition logic element (MOBILE) structure is usually composed of resonant tunneling diodes (RTD). This letter describes a new type MOBILE structure consisting of single-electron transistors (i.e. SET-MOBILE). The analytical model of single-electron transistors ( SET) has been considered three states (including an excited state) of the discrete quantum energy levels. The simulation results show negative differential conductance (NDC) characteristics in I-DS-V-DS curve. The SET-MOBILE utilizing NDC characteristics can successfully realize the basic logic functions as the RTD-MOBILE.

DETERMINATION OF THE SUBBAND ENERGY IN THE V-SHAPED POTENTIAL WELL OF DELTA-DOPED GAAS BY DEEP-LEVEL TRANSIENT SPECTROSCOPY

Using deep level transient spectroscopy (DLTS) the conduction-subband energy levels in a V-shaped potential well induced by Si-delta doping in GaAs were determined. Self-consistent calculation gives four subbands in the well below the Fermi level. Experimentally, two DLTS peaks due to electron emission from these subbands were observed. Another two subbands with low electron concentration are believed to be merged into the adjacent DLTS peak. A good agreement between self-consistent calculation and experiment was obtained. (C) 1994 American Institute of Physics.