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.

Quantum clustering and network analysis of MD simulation trajectories to probe the conformational ensembles of protein-ligand interactions

In this article, we present a novel application of a quantum clustering (QC) technique to objectively cluster the conformations, sampled by molecular dynamics simulations performed on different ligand bound structures of the protein. We further portray each conformational population in terms of dynamically stable network parameters which beautifully capture the ligand induced variations in the ensemble in atomistic detail. The conformational populations thus identified by the QC method and verified by network parameters are evaluated for different ligand bound states of the protein pyrrolysyl-tRNA synthetase (DhPylRS) from D. hafniense. The ligand/environment induced re-distribution of protein conformational ensembles forms the basis for understanding several important biological phenomena such as allostery and enzyme catalysis. The atomistic level characterization of each population in the conformational ensemble in terms of the re-orchestrated networks of amino acids is a challenging problem, especially when the changes are minimal at the backbone level. Here we demonstrate that the QC method is sensitive to such subtle changes and is able to cluster MD snapshots which are similar at the side-chain interaction level. Although we have applied these methods on simulation trajectories of a modest time scale (20 ns each), we emphasize that our methodology provides a general approach towards an objective clustering of large-scale MD simulation data and may be applied to probe multistate equilibria at higher time scales, and to problems related to protein folding for any protein or protein-protein/RNA/DNA complex of interest with a known structure.

Subquadratic quantum number dependence and other anomalies of vibrational dephasing in liquid nitrogen: Molecular dynamics simulation study from the triple point to the critical point and beyond

Vibrational phase relaxation near gas-liquid and liquid-solid phase coexistence has been studied by molecular dynamics simulations of N-N stretch in N-2. Experimentally observed pronounced insensitivity of phase relaxation from the triple point to beyond the boiling point is found to originate from a competition between density relaxation and resonant-energy transfer terms. The sharp rise in relaxation rate near the critical point (CP) can be attributed at least partly to the sharp, rise in vibration-rotation coupling contribution. Substantial subquadratic quantum number dependence of overtone dephasing rate is found near the CP and in supercritical fluids. [S0031-9007 (99)09318-7].

Algorithmic approach to simulate Hamiltonian dynamics and an NMR simulation of quantum state transfer

We propose an iterative algorithm to simulate the dynamics generated by any n-qubit Hamiltonian. The simulation entails decomposing the unitary time evolution operator U (unitary) into a product of different time-step unitaries. The algorithm product-decomposes U in a chosen operator basis by identifying a certain symmetry of U that is intimately related to the number of gates in the decomposition. We illustrate the algorithm by first obtaining a polynomial decomposition in the Pauli basis of the n-qubit quantum state transfer unitary by Di Franco et al. [Phys. Rev. Lett. 101, 230502 (2008)] that transports quantum information from one end of a spin chain to the other, and then implement it in nuclear magnetic resonance to demonstrate that the decomposition is experimentally viable. We further experimentally test the resilience of the state transfer to static errors in the coupling parameters of the simulated Hamiltonian. This is done by decomposing and simulating the corresponding imperfect unitaries.

Direct simulation of quantum dynamics in complex systems

Accurate simulation of quantum dynamics in complex systems poses a fundamental theoretical challenge with immediate application to problems in biological catalysis, charge transfer, and solar energy conversion. The varied length- and timescales that characterize these kinds of processes necessitate development of novel simulation methodology that can both accurately evolve the coupled quantum and classical degrees of freedom and also be easily applicable to large, complex systems. In the following dissertation, the problems of quantum dynamics in complex systems are explored through direct simulation using path-integral methods as well as application of state-of-the-art analytical rate theories.

QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Electroluminescence analysis and simulation of the effects of injection and temperature on carrier distribution in InGaN-based light-emitting diodes with color-coded quantum wells

This paper reports on an extensive analysis of the electroluminescence characteristics of InGaN-based LEDs with color-coded structure, i.e., with a triple quantum well structure in which each quantum well has a different indium content. The analysis is based on combined electroluminescence measurements and two-dimensional simulations, carried out at different current and temperature levels. Results indicate that (i) the efficiency of each of the quantum wells strongly depends on device operating conditions (current and temperature); (ii) at low current and temperature levels, only the quantum well closer to the p-side has a significant emission; (iii) emission from the other quantum wells is favored at high current levels. The role of carrier injection, hole mobility, carrier density and non-radiative recombination in determining the relative intensity of the quantum wells is discussed in the text. © 2013 The Japan Society of Applied Physics.

Dynamic simulation of mode-locked quantum-dot lasers

A dynamic model of passive mode-locking in quantum-dot laser diodes is presented. It is found that in contrast with quantum-well lasers, rapid gain recovery is key for mode-locking of quantum-dot lasers. © 2008 Optical Society of America.

Investigation of gain recovery for InAs/GaAs quantum dot semiconductor optical amplifiers by rate equation simulation

The gain recoveries in quantum dot semiconductor optical amplifiers (QD SOAs) are numerically studied by rate equation simulation. Similar to the optical pump-probe experiment, the injection of double 150 fs optical pulses is used to simulate the gain recovery of a weak continuous signal under different injection levels, inhomogeneous broadenings, detuning wavelengths, and pulse signal energies for the QD SOAs. The obtained gain recoveries are then fitted by a response function with multiple exponential terms to determine the response times. The gain recovery can be described by three exponential terms with the time constants, which can be explained as carrier relaxation from the excited state to the ground state, carrier captured by the excited state from the wetting layer, and the supply of the wetting layer carriers. The fitted lifetimes decrease with the increase of the injection currents under gain unsaturation, slightly decrease with the decrease of inhomogeneous broadening of QDs, and increase with the increase of detuning wavelength between continuous signal and pulse signal and the increase of the pulse energy.

Quantum mechanical simulation of nanosized metal-oxide-semiconductor field-effect transistor using empirical pseudopotentials: A comparison for charge density occupation methods

The atomistic pseudopotential quantum mechanical calculations are used to study the transport in million atom nanosized metal-oxide-semiconductor field-effect transistors. In the charge self-consistent calculation, the quantum mechanical eigenstates of closed systems instead of scattering states of open systems are calculated. The question of how to use these eigenstates to simulate a nonequilibrium system, and how to calculate the electric currents, is addressed. Two methods to occupy the electron eigenstates to yield the charge density in a nonequilibrium condition are tested and compared. One is a partition method and another is a quasi-Fermi level method. Two methods are also used to evaluate the current: one uses the ballistic and tunneling current approximation, another uses the drift-diffusion method. (C) 2009 American Institute of Physics. [doi:10.1063/1.3248262]

Quantum-dot growth simulation on periodic stress of substrate

InAs quantum dots (QDs) are grown on the cleaved edge of an InxGa1-xAs/GaAs supperlattice experimentally and a good linear alignment of these QDs on the surface of an InxGa1-xAs layer has been realized. The modulation effects of periodic strain on the substrate are investigated theoretically using a kinetic Monte Carlo method. Our results show that a good alignment of QDs can be achieved when the strain energy reaches 2% of the atomic binding energy. The simulation results are in excellent qualitative agreement with our experiments. (C) 2005 American Institute of Physics.

Monte Carlo simulation of the modulated effect induced by the dislocation to the quantum dot growth

Performing an event-based continuous kinetic Monte Carlo simulation, we investigate the modulated effect induced by the dislocation on the substrate to the growth of semiconductor quantum dots (QDs). The relative positions between the QDs and the dislocations are studied. The stress effects to the growth of the QDs are considered in simulation. The simulation results are compared with the experiment and the agreement between them indicates that this simulation is useful to study the growth mode and the atomic kinetics during the growth of the semiconductor QDs. (c) 2006 Elsevier Ltd. All rights reserved.