非绝热分子动力学的量子路径模拟

基于近期发展的经典-量子混合模拟非绝热分子动力学的量子路径方案,本文对5个典型势能面模型进行了模拟,包括单交叉模型、双交叉模型、拓展耦合模型、哑铃模型以及双弓模型.由于难以在严格意义上得到退相干速率,数值模拟中,我们比较了三个不同的退相干速率公式,包括冻结高斯波包近似退相干速率、能量分辨速率以及力分辨速率.在模拟过程中,我们恰当地处理了势能面跳跃时的能量守恒和力的反向问题.通过与全量子动力学模拟的精确结果进行对比发现,对于结构较简单的势能面模型,三种退相干速率都能得到较好的结果;然而对于较复杂的势能面模型,由于复杂量子干涉的原因,与其他混合经典-量子动力学方案类似,量子路径方案仍然难以得到较准确的结果.如何发展更加有效的混合经典-量子模拟方案,是未来研究的重要课题.     

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.     

Ultrafast nonadiabatic photodissociation dynamics of F2 in solid Ar

We explore the ultrafast spin-flip dynamics in a diatomic molecule imbedded in a rare gas matrix using the combination of a quantum mechanical and a semiclassical surface hopping method. Specifically, we investigate (1) the extent to which the phenomenon of electronically-localized eigenstates in strongly-coupled manifolds survives in the presence of rapid decay and a multitude of electronically coupled states; (2) the ability of the surface hopping method to predict the short time dynamics; and (3) the time range over which frozen lattice models are valid. Our results point to the active role played by a large number of coupled electronic states in the F₂/Ar dynamics while substantiating our confidence in the validity of the popular surface hopping approach for the system considered.     

Generalized effective-potential Landau theory for the two-dimensional extended Bose-Hubbard model

We analytically study the quantum phase diagrams of ultracold dipolar Bose gases in an optical square lattice at zero temperature by using the generalized effective-potential Landau theory (GEPLT). For a weak nearest-neighbor repulsion, our analytical results are better than the third-order strong-coupling expansion theory calculation. In contrast to a previous quantum Monte Carlo (QMC) simulation, we analytically calculate phase transition boundaries up to the third-order hopping, which are in excellent agreement with QMC simulations for second-order phase transition.     

Modeling and numerical simulation of electrical and optical characteristics of a quantum dot light-emitting diode based on the hopping mobility model: Influence of quantum dot concentration

We present a comprehensive numerical framework for the electrical and optical modeling and simulation of hybrid quantum dot light-emitting diodes (QD-LEDs). We propose a model known as hopping mobility to calculate the carrier mobility in the emissive organic layer doped with quantum dots (QDs). To evaluate the ability of this model to describe the electrical characteristics of QD-LEDs, the measured data of a fabricated QD-LED with different concentrations of QDs in the emissive layer were taken, and the corresponding calculations were performed based on the proposed model. The simulation results indicate that the hopping mobility model can describe the concentration dependence of the electrical behavior of the device. Then, based on the continuity equation for singlet and triplet excitons, the exciton density profiles of the devices with different QD concentrations were extracted. Subsequently, the corresponding luminance characteristics of the devices were calculated, where the results are in good agreement with the experimental data.     

Surface diffusion of Cr adatoms on Au(111) by quantum tunneling

The low-temperature surface diffusion of isolated Cr adatoms on Au(111) has been determined using nonperturbing x rays. Changes in the x-ray magnetic circular dichroism spectral line shape together with Monte Carlo calculations demonstrate that adatom nucleation proceeds via quantum tunneling diffusion rather than over-barrier hopping for temperatures <40K. The jump rates are shown to be as much as 35 orders of magnitude higher than that expected for thermal over-barrier hopping at 10 K.     

两种体系中多重随机共振的噪声调控

通过计算机模拟,介绍一种新的方法来控制两种体系中的多重随机共振,被控参数选为噪声的脉冲间隔或噪声强度。对于对称的二能级的量子耗散体系,调节量子噪声则可以实现对量子多重随机共振的控制。另外还借用不同能级之间跃迁的来解释多重随机共振现象的形成机理。     

Absence of single-particle Bose-Einstein condensation at low densities for bosons with correlated hopping

Motivated by the physics of mobile triplets in frustrated quantum magnets, the properties of a two-dimensional model of bosons with correlated hopping are investigated. A mean-field analysis reveals the presence of a pairing phase without single-particle Bose-Einstein condensation (BEC) at low densities for sufficiently strong correlated hopping, and of an Ising quantum phase transition towards a BEC phase at larger density. The physical arguments supporting the mean-field results and their implications for bosonic and quantum spin systems are discussed.     

Phononless hopping conduction in two-dimensional layers of quantum dots

Regularities are studied in charge transport due to the hopping conduction of holes along two-dimensional layers of Ge quantum dots in Si. It is shown that the temperature dependence of the conductivity obeys the Efros-Shklovskii law. It is found that the effective localization radius of charge carriers in quantum dots varies nonmonotonically upon filling quantum dots with holes, which is explained by the successive filling of electron shells. The preexponential factor of the hopping conductivity ceases to depend on temperature at low temperatures (T<10 K) and oscillates as the degree of filling quantum dots with holes varies, assuming values divisible by the conductance quantum e²/h. The results obtained indicate that a transition from phonon-assisted hopping conduction to phononless charge transfer occurs as the temperature decreases. The Coulomb interaction of localized charge carriers has a dominant role in these phononless processes.     

基于能量的轨线面跳跃新退相干修正方法

本文受轨线分叉修正面跳跃(BCSH)方法[J. Xu and L. Wang, J. Chem. Phys. 150,164101 (2019)]的启发,提出了两种轨线面跳跃新退相干时间计算公式. 本研究的线型和指数型公式均将退相干时间刻画为绝热势能面之间能差的函数,能够准确地描述BCSH预测的由波包反射导致的退相干效应. 在包含了200个多样化的系列模型中,采用不同的初始核动量,以精确全量子解为参考,对涉及的参数进行了系统训练. 相比广泛使用的退相干公式,两种新方法在Tully的三个标准模型中都显著地提高了可靠性,并保持高计算效率.     

Perfect Transfer of Many-Particle Quantum State via High-Dimensional Systems with Spectrum-Matched Symmetry

The quantum state transmission through the medium of high-dimensional many-particle system (boson or spinless fermion) is generally studied with a symmetry analysis. We discover that, if the spectrum of a Hamiltonian matches the symmetry of a fermion or boson system in a certain fashion, a perfect quantum state transfer can be implemented without any operation on the medium with pre-engineered nearest neighbor (NN). We also study a simple but realistic near half-filled tight-binding fermion system with uniform NN hopping integral. We show that an arbitrary many-particle state near the fermi surface can be perfectly transferred to its translational counterpart.     

Perfect Transfer of Many-Particle Quantum State via High-Dimensional Systems with Spectrum-Matched Symmetry

The quantum state transmission through the medium of high-dimensional many-particle system （boson or spinless fermion） is generally studied with a symmetry analysis. We discover that, if the spectrum of a Hamiltonian matches the symmetry of a fermion or boson system in a certain fashion, a perfect quantum state transfer can be implemented without any operation on the medium with pre-engineered nearest neighbor （NN）. We also study a simple but realistic near half-filled tight-bindlng fermion system wlth uniform NN hopping integral. We show that an arbitrary many-particle state near the fermi surface can be perfectly transferred to its translational counterpart.     

Quantum dynamics of tight-binding networks coherently controlled by external fields

With some reviews on the investigations on the schemes for quantum state transfer based on spin systems, we discuss the quantum dynamics of magnetically-controlled networks for Bloch electrons. The networks are constructed by connecting several tight-binding chains with uniform nearest-neighbor hopping integrals. The external magnetic field and the connecting hopping integrals can be used to control the intrinsic properties of the networks. For several typical networks, rigorous results are shown for some specific values of external magnetic field and the connecting hopping integrals: a complicated network can be reduced into a virtual network, which is a direct sum of some independent chains with uniform nearest-neighbor hopping integrals. These reductions are due to the fermionic statistics and the Aharonov-Bohm effects. In application, we study the quantum dynamics of wave packet motion of Bloch electrons in such networks. For various geometrical configurations, these networks can function as some optical devices, such as beam splitters, switches and interferometers. When the Bloch electrons as Gaussian wave packets input these devices, various quantum coherence phenomena can be observed, e.g., the perfect quantum state transfer without reflection in a Y-shaped beam, the multi-mode entanglers of electron wave by star-shaped network, magnetically controlled switches, and Bloch electron interferometer with the lattice Aharonov-Bohm effects. With these quantum coherent features, the networks are expected to be used as quantum information processors for the fermion system based on the possible engineered solid state systems, such as the array of quantum dots that can be implemented experimentally.      

Direct observation of the quantum tunneling of single hydrogen atoms with a scanning tunneling microscope

Single hydrogen atoms were imaged on the Cu(001) surface by scanning tunneling microscopy (STM). The vibrations of individual H and D atoms against the surface were excited and detected by inelastic electron tunneling spectroscopy (STM-IETS). Variable temperature measurements of H atom diffusion showed a transition from thermally activated diffusion to quantum tunneling at 60 K. Regimes of phonon-assisted and electron-limited quantum tunneling were observed. The thermal diffusion rate of D atoms varied over 7 orders of magnitude between 80 and 50 K with no transition to quantum tunneling down to a thermal hopping rate of 4x10(-7) s(-1).     

Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics

The article addresses the achievable accuracy for a Monte Carlo sampling of Wigner functions in combination with a surface hopping algorithm for non-adiabatic quantum dynamics. The approximation of Wigner functions is realized by an adaption of the Metropolis algorithm for real-valued functions with disconnected support. The integration, which is necessary for computing values of the Wigner function, uses importance sampling with a Gaussian weight function. The numerical experiments agree with theoretical considerations and show an error of 2–3%.     

Charge-Stripe Phases Versus a Weak Anisotropy of Nearest-Neighbor Hopping

Recently, we demonstrated rigorously the stability of charge-stripe phases in 2D quantum-particle systems that are described by extended Falicov–Kimball Hamiltonians, with the quantum hopping particles being either spinless fermions or hardcore bosons. In this paper, by means of the same methods, we show that an arbitrary small anisotropy of nearest-neighbor hopping eliminates the π/2-rotation degeneracy of dimeric and axial-stripe phases and orients them in the direction of the weaker hopping. Due to the same anisotropy the obtained phase diagrams of fermions show a tendency to become similar to those of hardcore bosons. PACS numbers: 71.10.Fd, 71.10.−w, 71.27.+a, 67.40.Db     

Single-photon detection mechanism in a quantum dot transistor

We study the transport mechanisms in a quantum dot MODFET by tuning the localization induced by charge stored on the quantum dots with light. The temperature dependence of the resistivity of a macroscopic sample reveals a hopping transport when the dots contain an excess of electrons. The resistance of a mesoscopic sample however, which is capable of detecting single photons, exhibits a much weaker dependence upon temperature. This points towards source-drain tunnelling as a transport mechanism and is confirmed by a statistical analysis of the single-photon-induced conductance steps. The complexity of the conducting paths increases as the average hopping length reduces.     

Negative magnetoresistance in the regime of hopping conduction through <Emphasis Type="Italic">p</Emphasis> states at quantum dots

The magnetoresistance in the system of quantum dots with hopping conduction and filling factor 2 < ν < 3 in the limit of small quantum dots has been considered. In this case, hopping conduction is determined by p states. It has been shown that the system exhibits negative magnetoresistance associated with a change in the wavefunctions of p states in a magnetic field. This mechanism of magnetoresistance is linear in magnetic field in a certain range of fields and can compete with the known interference mechanism of magnetoresistance. The magnitude of this magnetoresistance is independent of the temperature at fairly low temperatures and increases with a decrease in the size of a quantum dot.     

Photonic phase transition in circuit quantum electrodynamics lattices coupled to superconducting phase qubits

A hybrid quantum architecture was proposed to engineer a localization-delocalization phase transition of light in a two-dimension square lattices of superconducting coplanar waveguide resonators, which are interconnected by current-biased Josephson junction phase qubits. We find that the competition between the on-site repulsion and the nonlocal photonic hopping leads to the Mott insulator-superfluid transition. By using the mean-field approach and the quantum master equation, the phase boundary between these two different phases could be obtained when the dissipative effects of superconducting resonators and phase qubit are considered. The good tunability of the effective on-site repulsion and photon-hopping strengths enable quantum simulation on condensed matter physics and many-body models using such a superconducting resonator lattice system. The experimental feasibility is discussed using the currently available technology in the circuit QED.     

混合量子-经典非绝热动力学理论与应用

Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics methods and their numerical implementation have been developed in the last decades. This review summarizes the most significant development of mixed quantum-classical methods and their applications which mainly include the Liouville equation, Ehrenfest mean-field, trajectory surface hopping, and multiple spawning methods. The recently developed quantum trajectory mean-field method that accounts for the decoherence corrections in a parameter-free fashion is discussed in more detail.