Necessity for quantum mechanical simulation for the future technology nodes

In this paper we present and compare the results obtained from semi-classical and quantum mechanical simulation for a Double Gate MOSFET structure to analyze the electrostatics and carrier dynamics of this device. The geometries like gate length, body, thickness of this device have been chosen according to the ITRS specification for the different technology nodes. We have shown the extent of deviation between the semi-classical and quantum mechanical results and hence the need of quantum simulations for the promising nanoscale devices in the future technology nodes predicted in ITRS.

A matrix model for QCD: QCD color is mixed

We use general arguments to show that colored QCD states when restricted to gauge invariant local observables are mixed. This result has important implications for confinement: a pure colorless state can never evolve into two colored states by unitary evolution. Furthermore, the mean energy in such a mixed colored state is infinite. Our arguments are confirmed in a matrix model for QCD that we have developed using the work of Narasimhan and Ramadas(3) and Singer.(2) This model, a (0 + 1)-dimensional quantum mechanical model for gluons free of divergences and capturing important topological aspects of QCD, is adapted to analytical and numerical work. It is also suitable to work on large N QCD. As applications, we show that the gluon spectrum is gapped and also estimate some low-lying levels for N = 2 and 3 (colors). Incidentally the considerations here are generic and apply to any non-Abelian gauge theory.

Dynamics of I-asterisk(P-2(1/2)) production inthe ultraviolet photodissociation of alkyn iodides

The relative quantum yields, phi*, for the production of I*(P-2(1/2)) at 266, 280, and similar to 305 nm are reported for a series of primary alkyl iodides using the technique of two-photon laser-induced fluorescence for the detection of I(P-2(3/2)) and I*(P-2(1/2)) atoms. Results are analyzed by invoking the impulsive energy disposal model, which summarizes the dynamics of dissociation as a single parameter. Comparison of our data with those calculated by a more sophisticated time-dependent quantum mechanical model is also made. Near the red edge of the alkyl iodide A band, absorption contribution from the (3)Q(1) state is important and the dynamics near the (3)Q(0)-(1)Q(1) curve-crossing region seem to be influenced by the kinematics of the dissociation process

The role of lysine-41 in RNase A catalysis - A quantum chemical study on the active site ligand complex

Several mechanisms have been proposed to explain the action of enzymes at the atomic level. Among them, the recent proposals involving short hydrogen bonds as a step in catalysis by Gerlt and Gassman [1] and proton transfer through low barrier hydrogen bonds (LBHBs) [2, 3] have attracted attention. There are several limitations to experimentally testing such hypotheses, Recent developments in computational methods facilitate the study of active site-ligand complexes to high levels of accuracy, Our previous studies, which involved the docking of the dinucleotide substrate UpA to the active site of RNase A [4, 5], enabled us to obtain a realistic model of the ligand-bound active site of RNase A. From these studies, based on empirical potential functions, we were able to obtain the molecular dynamics averaged coordinates of RNase A, bound to the ligand UpA. A quantum mechanical study is required to investigate the catalytic process which involves the cleavage and formation of covalent bonds. In the present study, we have investigated the strengths of some of the hydrogen bonds between the active site residues of RNase A and UpA at the ab initio quantum chemical level using the molecular dynamics averaged coordinates as the starting point. The 49 atom system and other model systems were optimized at the 3-21G level and the energies of the optimized systems were obtained at the 6-31G* level. The results clearly indicate the strengthening of hydrogen bonds between neutral residues due to the presence of charged species at appropriate positions. Such a strengthening manifests itself in the form of short hydrogen bonds and a low barrier for proton transfer. In the present study, the proton transfer between the 2'-OH of ribose (from the substrate) and the imidazole group from the H12 of RNase A is influenced by K41, which plays a crucial role in strengthening the neutral hydrogen bond, reducing the barrier for proton transfer.

Two-Fermi liquid model for high Tc superconductivity involving suppression of tunnelling by decoherence

We consider a model system of two interacting Fermi-liquids, one of which is light and the other much heavier. In the normal state the lighter component provides a quantum mechanical bath coupled 'ohmically' to the heavier component in the sense of Caldeira and Leggett, suppressing thereby the band (tunnelling) matrix elements of the heavier component. Thus we lose the energy of delocalization. On the other hand, a superconducting ordering stiffens the bath spectral function at low energies and so restores the tunnelling. The resulting regain of the delocalization energy bootstraps so as to stabilize the superconducting order that caused it. It is conceivable that the motions parallel to the easy ab-plane and along the hard c-axis may also effectively correspond to the light and the heavy Fermi-liquids, respectively.

A model of coupled thermal, mechanical, and electrostatic field effects in III-N thin film heterostructures

A one-dimensional coupled multi-physics based model has been developed to accurately compute the effects of electrostatic, mechanical, and thermal field interactions on the electronic energy band structure in group III-nitrides thin film heterostructures. Earlier models reported in published literature assumes electro-mechanical field with uniform temperature thus neglecting self-heating. Also, the effects of diffused interface on the energy band structure were not studied. We include these effects in a self-consistent manner wherein the transport equation is introduced along with the electro-mechanical models, and the lattice structural variation as observed in experiments are introduced at the interface. Due to these effects, the electrostatic potential distribution in the heterostructure is altered. The electron and hole ground state energies decrease by 5% and 9%, respectively, at a relative temperature of 700 K, when compared with the results obtained from the previously reported electro-mechanical model assuming constant and uniform temperature distribution. A diffused interface decreases the ground state energy of electrons and holes by about 11% and 9%, respectively, at a relative temperature of 700 K when compared with the predictions based on uniform temperature based electro-mechanical model. (C) 2013 AIP Publishing LLC.

A Short-Channel Common Double-Gate MOSFET Model Adapted to Gate Oxide Thickness Asymmetry

Existing compact models for common double-gate (CDG) MOSFETs are based on the fundamental assumption of having symmetric gate oxide thickness. In this paper, we demonstrate that using the unique quasi-linear relationship between the surface potentials, it is possible to develop compact model for CDG-MOSFETs without such approximation while preserving the mathematical complexity at the same level of the existing models. In the proposed model, the surface potential relationship is used to include the drain-induced barrier lowering, channel length modulation, velocity saturation, and quantum mechanical effect in the long-channel model and good agreement is observed with the technology computer aided design simulation results.

Non-Abelian monopoles break color. II. Field theory and quantum mechanics

Many grand unified theories (GUT's) predict non-Abelian monopoles which are sources of non-Abelian (and Abelian) magnetic flux. In the preceding paper, we discussed in detail the topological obstructions to the global implementation of the action of the "unbroken symmetry group" H on a classical test particle in the field of such a monopole. In this paper, the existence of similar topological obstructions to the definition of H action on the fields in such a monopole sector, as well as on the states of a quantum-mechanical test particle in the presence of such fields, are shown in detail. Some subgroups of H which can be globally realized as groups of automorphisms are identified. We also discuss the application of our analysis to the SU(5) GUT and show in particular that the non-Abelian monopoles of that theory break color and electroweak symmetries.

Nondiffusive Quantum Transport in a Dynamically Disordered Medium

For a dynamically disordered continuum it is found that the exact quantum mechanical mean square displacement 〈x2(t)〉∼t3, for t→∞. A Gaussian white-noise spectrum is assumed for the random potential. The result differs qualitatively from the diffusive behavior well known for the one-band lattice Hamiltonian, and is understandable in terms of the momentum cutoff inherent in the lattice, simulating a "momentum bath."

Dynamics after a sweep through a quantum critical point

The coherent quantum evolution of a one-dimensional many-particle system after slowly sweeping the Hamiltonian through a critical point is studied using a generalized quantum Ising model containing both integrable and nonintegrable regimes. It is known from previous work that universal power laws of the sweep rate appear in such quantities as the mean number of excitations created by the sweep. Several other phenomena are found that are not reflected by such averages: there are two different scaling behaviors of the entanglement entropy and a relaxation that is power law in time rather than exponential. The final state of evolution after the quench is not characterized by any effective temperature, and the Loschmidt echo converges algebraically for long times, with cusplike singularities in the integrable case that are dynamically broadened by nonintegrable perturbations.

Quantum theoretic explanation of the Schwarz-Hora effect

Following the path-integral approach we show that the Schwarz-Hora effect is a one-electron quantum-mechanical phenomenon in that the de Broglie wave associated with a single electron is modulated by the oscillating electric field. The treatment brings out the crucial role played by the crystal in providing a discontinuity in the longitudinal component of the electric field. The expression derived for the resulting current density shows the appropriate oscillatory behaviour in time and distance. The possibility of there being a temporal counterpart of Aharonov-Bohm effect is briefly discussed in this context.

Critical micelle concentration from a lattice gas model

The temperature dependence of the critical micelle concentration (CMC) and a closed-loop coexistence curve are obtained, via Monte Carlo simulations, in the water surfactant limit of a two-dimensional version of a statistical mechanical model for micro-emulsions, The CMC and the coexistence curve reproduce various experimental trends as functions of the couplings. In the oil-surfactant limit, there is a conventional coexistence cure with an upper consolute point that allows for a region of three-phase coexistence between oil-rich, water-rich and microemulsion phases.

Quantum theoretical study of molecular mechanisms of mutation and cancer - A review

Several endogenous and exogenous chemical species, particularly the so-called reactive oxygen species (ROS) and reactive nitrogen oxide species (RNOS), attack deoxyribonucleic acid (DNA) in biological systems producing DNA lesions which hamper normal cell functioning and cause various diseases including mutation and cancer. The guanine (G) base of DNA among all the bases is most susceptible and certain modified guanines get involved in mispairing with other bases during DNA replication. The biological system repairs the abnormal base pairs, but those that are still left cause mutation and cancer. Anti-oxidants present in biological systems can scavenge the ROS and RNOS. Thus three types of molecular events occur in biological media: (i) DNA damage, (ii) DNA repair, and (iii) prevention of DNA damage by scavenging ROS and RNOS. Quantum mechanical methods may be used to unravel molecular mechanisms of such phenomena. Some recent quantum theoretical results obtained on these problems are reviewed here.