Non-Markovian quantum jumps

Open quantum systems that interact with structured reservoirs exhibit non-Markovian dynamics. We present a quantum jump method for treating the dynamics of such systems. This approach is a generalization of the standard Monte Carlo wave function (MCWF) method for Markovian dynamics. The MCWF method identifies decay rates with jump probabilities and fails for non-Markovian systems where the time-dependent rates become temporarily negative. Our non-Markovian quantum jump approach circumvents this problem and provides an efficient unraveling of the ensemble dynamics.     

Adaptive computation by interacting quantum dots

We present a theoretical study and discussion of computationally useful nanoelectronic circuits which use adaptive control methods both to achieve the circuit function and to compensate for unpredictable nonuniformities in the circuit environment. In the regime where the scaling of conventional digital electronics breaks down, nanoelectronic circuitry will be required to perform robustly in the presence of inevitable device–device interactions, sensitivity to circuit parameters of quantum devices, and deviations from ideal circuit design. To examine the role of adaption in addressing these issues, we focus on a specific class of scaleable circuit architectures composed of Coulombically interacting polarizable anisotropic quantum dots which include input polarization dots, output polarization dots, and an array of processing dots. We implement the adaptive control of these circuits by assuming that particular features of the processing dots such as energy barriers, charge, shape, or orientation can be experimentally modified. A method of adaptive feedback is used to modify the processing dots and produce desired correlations between the input and output dot polarizations as computed by the circuit. A variational quantum Monte Carlo method has been used to simulate the many-body response of model GaAs dot circuits in which the mutual orientation of the dots is adapted to successfully achieve different desired patterns of correlation. We demonstrate the robustness of the adaptive circuits for circuit nonuniformities and for sensitivity to circuit parameters due to quantum effects.     

A Monte Carlo technique for quantum transport in semiconductors

A Monte Carlo technique to solve the Liouville's equation for an electron-phonon system in semiconductors is presented. The numerical procedure accounts for quantum features such as collision duration and intracollisional field effect. The semiclassical Boltzmann formalism can be easily recovered. A comparison of the results obtained with the proposed technique and with a traditional ensemble Monte Carlo method is presented.     

Josephson current through a nanoscale magnetic quantum dot

We present theoretical results for the equilibrium Josephson current through an Anderson dot tuned into the magnetic regime, using Hirsch-Fye Monte Carlo simulations covering the complete crossover from Kondo-dominated physics to pi junction behavior in a numerically exact way. Within the "magnetic" regime, U/Gamma > 1 and epsilon0/Gamma < or = 1, the Josephson current is found to depend only on Delta/TK, where Delta is the BCS gap and TK the Kondo temperature. The junction behavior can be classified into four different quantum phases. We describe these behaviors, specify the associated three transition points, and identify a local minimum in the critical current of the junction as a function of Delta/TK.     

Monte Carlo simulation of quantum statistical lattice models

In this article we review recent developments in computational methods for quantum statistical lattice problems. We begin by giving the necessary mathematical basis, the generalized Trotter formula, and discuss the computational tools, exact summations and Monte Carlo simulation, that will be used to examine explicit examples. To illustrate the general strategy, the method is applied to an analytically solvable, non-trivial, model: the one-dimensional Ising model in a transverse field. Next it is shown how to generalized Trotter formula most naturally leads to different path-integral representations of the partition function by considering one-dimensional fermion lattice models. We show how to analyze the different representations and discuss Monte Carlo simulation results for one-dimensional fermions. Then Monte Carlo work on one- and two-dimensional spin-$\text{1}\text{2}$ models based upon the Trotter formula approach is reviewed and the more dedicated Handscomb Monte Carlo method is discussed. We consider electron-phonon models and discuss Monte Carlo simulation data on the Molecular Crystal Model in one, two and three dimensions and related one-dimensional polaron models. Exact numerical results are presented for free fermions and free bosons in the canonical ensemble. We address the main problem of Monte Carlo simulations of fermions in more than one dimension: the cancellation of large contributions. Free bosons on a lattice are compared with bosons in a box and the effects of finite size on Bose-Einstein condensation are discussed.     

Monte Carlo study of electron velocity variance in GaAlAs/GaAs/GaAlAs quantum well

The ensemble Monte Carlo method is used to study electron transport in a GaAlAs/GaAs/GaAlAs 1000 Å long quantum well. The rejection method is applied to calculate electron scattering probabilities between 2D and 3D states. The concentration of 2D electrons, the valleys' occupancies and the electron velocity variance along the simulated structure are calculated.     

Loop updates for quantum Monte Carlo simulations in the canonical ensemble

We present a new nonlocal updating scheme for quantum Monte Carlo simulations, which conserves particle number and other symmetries. It allows exact symmetry projection and direct evaluation of the equal-time Green's function and other observables in the canonical ensemble. The method is applicable to a wide variety of systems. We show results for bosonic atoms in optical lattices, neutron pairs in atomic nuclei, and electron pairs in ultrasmall superconducting grains.     

Noise suppression in an atomic system under the action of a field in a squeezed coherent state

The interaction of a quantized electromagnetic field in a squeezed coherent state with a three-level Λ-atom is studied numerically by the quantum Monte Carlo method and analytically by the Heisenberg-Langevin method in the regime of electromagnetically induced transparency (EIT). The possibility of noise suppression in the atomic system through the quantum properties of squeezed light is considered in detail; the characteristics of the atomic system responsible for the relaxation processes and noise in the EIT band have been found. Further applications of the Monte Carlo method and the developed numerical code to the study of more complex systems are discussed.     

Imaginary-time formulation of steady-state nonequilibrium: application to strongly correlated transport

We extend the imaginary-time formulation of the equilibrium quantum many-body theory to steady-state nonequilibrium with an application to strongly correlated transport. By introducing the Matsubara voltage, we maintain the finite chemical potential shifts in the Fermi-Dirac function, in agreement with the Keldysh formulation. The formulation is applied to strongly correlated transport in the Kondo regime using the quantum Monte Carlo method.     

Molecular physics and chemistry applications of quantum Monte Carlo

We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary-time Schrödinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F^?, H₂, N, and N₂. Recent progress in extending the basic QMC approach to the calculation of “analytic” (as opposed to finite-difference) derivatives of the energy is presented, together with an H₂ potential-energy curve obtained using analytic derivatives.     

Electron transport through the electromechanical quantum dots devices

In the nanometer structure, the island with discrete energy spectrum should be considered. The transport characteristics of an electromechanical quantum dots device at zero temperature are investigated by using Monte Carlo method. An indirect and effective method is applied to estimate the trend of the current curves, by analyzing the average electrostatic forces. The current–voltage curves show the Coulomb blockade phenomena, which is the result of the interaction between discrete levels and the island vibration.     

Statistical hadronization and hadronic micro-canonical ensemble II

We present a Monte Carlo calculation of the micro-canonical ensemble of the ideal hadron-resonance gas including all known states up to a mass of about 1.8 GeV and full quantum statistics. The micro-canonical average multiplicities of the various hadron species are found to converge to the canonical ones for moderately low values of the total energy, around 8 GeV, thus bearing out previous analyses of hadronic multiplicities in the canonical ensemble. The main numerical computing method is an importance sampling Monte Carlo algorithm using the product of Poisson distributions to generate multi-hadronic channels. It is shown that the use of this multi-Poisson distribution allows for an efficient and fast computation of averages, which can be further improved in the limit of very large clusters. We have also studied the fitness of a previously proposed computing method, based on the Metropolis Monte Carlo algorithm, for event generation in the statistical hadronization model. We find that the use of the multi-Poisson distribution as proposal matrix dramatically improves the computation performance. However, due to the correlation of subsequent samples, this method proves to be generally less robust and effective than the importance sampling method.Received: 9 July 2004, Revised: 21 July 2004, Published online: 9 November 2004     

Quantum mechanical Monte Carlo approach to electron transport at heterointerface

With the progress of LSI technology, the electronic device size is scaled down to the sub 0.1μ m region. In such an ultrasmall device, it is indispensable to take quantum mechanical effects into account in device modeling. In this paper, we present a newly developed quantum Monte Carlo device simulation applicable to ultrasmall semiconductor devices. In this model, the quantum effects are represented in terms of quantum mechanically corrected potential in the classical Boltzmann equation. It is demonstrated that the quantum transport effects such as tunneling and energy quantization in ultrasmall semiconductor devices are obtained for the first time by using the standard Monte Carlo techniques.     

Investigation of gate current in nano-scale MOSFETs by Monte Carlo solution of quantum Boltzmann equation

This paper investigates gate current through ultra-thin gate oxide of nano-scale metal oxide semiconductor field effect transistors (MOSFETs), using two-dimensional (2D) full-band self-consistent ensemble Monte Carlo method based on solving quantum Boltzmann equation. Direct tunnelling, Fowler--Nordheim tunnelling and thermionic emission currents have been taken into account for the calculation of total gate current. The 2D effect on the gate current is investigated by including the details of the energy distribution for electron tunnelling through the barrier. In order to investigate the properties of nano scale MOSFETs, it is necessary to simulate gate tunnelling current in 2D including non-equilibrium transport.     

含时量子蒙特卡罗方法研究两电子原子在强激光作用下电子的动力学行为

通过改进含时量子蒙特卡罗方法研究了一维模型双电子原 子在强激光作用下的电子动力学过程. 与准确的数值积分求解含时薛定谔方程相比, 计算得到的波包对应的量子系综中粒子的动力学变化和含时波包演化结果定性一致, 且大幅度地提高了计算效率. 根据计算得到的经典粒子系综的动力学演化行为, 分析了原子在强激光作用下的激发、电离、重散射等非线性过程.     

Monte Carle simulation of quantum transport through nanostructures

We describe a numerical scheme of combining Monte Carlo procedure and quantum scattering theory to simulate electron transport processes through nanostructures. The transport of electrons through a nanostructure is a highly nontrivial nonequilibrium process in which we should consider the interplay of (i) complicated many-body quantum states in nanostructure, (ii) thermal relaxation processes keeping the leads (electron reservoirs) in local equilibrium, (iii) the coupling between the leads and the nanostructure, and (iv) the bias causing nonequilibrium, current, and evolution of quantum states in the nanostructure. Considering the quantum coherence within the nanostructure, we include the degrees of freedom of the nanostructure and a single tunneling electron and solve the Schrödinger equation for the many-body states to obtain the scattering matrix in the Fock space from which both the transmission of the electron and the variation of the states in nanostructure can be full quantum-mechanically calculated. The transport is investigated by the Monte Carlo simulation of successive scattering events of single electrons which are sampled with the Metropolis scheme governed by the scattering probabilities, the thermal statistics in the leads, and the applied bias. By this way from a given initial nanostructure state we can calculate the time evolutions of the current and the internal state. As examples we investigate the transmission of electrons through a two-level system. It is shown that the proposed method can properly deal with the inelastic effects in transport processes.     

Ground state of the parallel double quantum dot system

We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.     

Expansion of a quantum gas released from an optical lattice

We analyze the interference pattern produced by ultracold atoms released from an optical lattice, commonly interpreted as the momentum distributions of the trapped quantum gas. We show that for finite times of flight the resulting density distribution can, however, be significantly altered, similar to a near-field diffraction regime in optics. We illustrate our findings with a simple model and realistic quantum Monte Carlo simulations for bosonic atoms and compare the latter to experiments.     

Crystallization and quantum melting of few electron system in a spherical quantum dot: quantum Monte Carlo simulation

Spherical quantum dots with a few charged Fermi particles (electrons or holes) are studied for different total spins. Simulation by quantum path integral Monte Carlo method is performed. The dependence of the electron correlations in the quantum dot is studied at different mean interelectron separation controlled by number of electrons in the quantum dot and by steepness of electron confinement (the latter parameter can be changed by the gate voltage). The ‘cold’ melting—quantum transition from Wigner crystal-like state (i.e. from regime of strongly correlated electrons) to a Fermi liquid-like state—driven by the steepness of electron confinement is studied. The pair correlation function and radial function characterizing electron quantum delocalization are analyzed.