arXiv subjects

Junjie Liu

Publications and source records attributed to Junjie Liu.

106 records · Page 6Linked to original sources

arXiv2018

Efficient and Deterministic Propagation of Mixed Quantum-Classical Liouville Dynamics

We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees of freedom onto an approximate set of coupled first-order differential equations for c-numbers, this scheme propagates the composite system in time deterministically in terms of independent classical-like trajectories. To demonstrate its performance, we apply the method to the spin-boson model, a photo-induced electron transfer model, and a Fenna-Matthews-Olsen complex model, and find excellent agreement out to long times with the numerically exact results, using several orders of magnitude fewer trajectories than surface-hopping solutions of the QCLE. Owing to its accuracy and efficiency, this method promises to be very useful for studying the dynamics of mixed quantum-classical systems.

physics.chem-ph↗

arXiv2017

Frequency-dependent current noise in quantum heat transfer with full counting statistics

To investigate frequency-dependent current noise (FDCN) in open quantum systems at steady states, we present a theory which combines Markovian quantum master equations with a finite time full counting statistics. Our formulation of the FDCN generalizes previous zero-frequency expressions and can be viewed as an application of MacDonald's formula for electron transport to heat transfer. As a demonstration, we consider the paradigmatic example of quantum heat transfer in the context of a non-equilibrium spin-boson model. We adopt a recently developed polaron-transformed Redfield equation which allows us to accurately investigate heat transfer with arbitrary system-reservoir coupling strength, arbitrary values of spin bias as well as temperature differences. We observe maximal values of FDCN in moderate coupling regimes, similar to the zero-frequency cases. We find the FDCN with varying coupling strengths or bias displays a universal Lorentzian-shape scaling form in the weak coupling regime, and a white noise spectrum emerges with zero bias in the strong coupling regime due to a distinctive spin dynamics. We also find the bias can suppress the FDCN in the strong coupling regime, in contrast to its zero-frequency counterpart which is insensitive to bias changes. Furthermore, we utilize the Saito-Utsumi relation as a benchmark to validate our theory and study the impact of temperature differences at finite frequencies. Together, our results provide detailed dissections of the finite time fluctuation of heat current in open quantum systems.

cond-mat.stat-mech↗

arXiv2017

Efficiency at maximum power of a quantum Carnot engine with temperature tunable baths

We investigate the efficiency at maximum power (EMP) of irreversible quantum Carnot engines that perform finite-time cycles between two temperature tunable baths. The temperature form we adopt can be experimentally realized in squeezed baths in the high temperature limit, which makes our proposal of practical relevance. Focusing on low dissipation engines, we first generalize the pervious upper as well as lower bounds for the EMP to temperature tunable cases in which they are solely determined by a generalized Carnot limit. As an illustrative example, we then consider a minimal heat engine model with a two-level spin as the working medium. It mimics a low dissipation engine as confirmed by finite time thermodynamic optimization results. The so-obtained EMP, being constrained by the generalized bounds, is well described by a generalized Curzon- Ahlborn efficiency as consequences of a left/right symmetry for a rate constant and low dissipations. Intriguing features of this minimal heat engine under optimal power output are also demonstrated.

quant-ph↗

arXiv2017

Nonequilibrium spin-boson model: from weak to strong coupling

We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in the system-bath coupling, we adopt the polaron transformation to the Hamiltonian and identify the tunneling term as a perturbation with the system-bath coupling being treated nonperturbatively, herein termed the polaron-transformed NEGF method. To evaluate terms in the Dyson series, we further utilize the Majorana-fermion representation. The proposed method not only allows us to deal with weak as well as strong coupling regime, but also enables an investigation on the role of bias. As an application of the method, we study the energy transfer between two Ohmic bosonic baths mediated by a spin. For a unbiased spin system, our energy current result smoothly bridges predictions of two benchmarks, namely, the quantum master equation and the nonequilibrium non-interacting blip approximation, thus our method is beyond existing theories. In case of a biased spin system, we reveal a bias-induced nonmomotonic behavior of the energy conductance in the intermediate coupling regime, due to the resonant character of the energy transfer. This finding may offer a nontrivial quantum control knob over energy transfer at the nanoscale.

cond-mat.mes-hall↗

arXiv2017

Signature of non-Markovianity in time-resolved energy transfer

We explore signatures of the non-Markovianity in the time-resolved energy transfer processes for quantum open systems. Focusing on typical systems such as the exact solvable damped Jaynes-Cummings model and the general spin-boson model, we establish quantitative links between the time-resolved energy current and the symmetric logarithmic derivative quantum Fisher information (SLD-QFI) flow, one of measures quantifying the non-Markovianity, within the framework of non-Markovian master equations in time-local forms. From the relationships, we find in the damped Jaynes-Cummings model that the SLD-QFI backflow from the reservoir to the system always correlates with an energy backflow, thus we can directly witness the non-Markovianity from the dynamics of the energy current. In the spin-boson model, the relation is built on the rotating-wave approximation, calibrated against exact numerical results, and proven reliable in the weak coupling regime. We demonstrate that whether the non-Markovianity guarantees the occurrence of an energy backflow depends on the bath spectral function. For the Ohmic and sub-Ohmic cases, we show that no energy backflow occurs and the energy current always flow out of the system even in the non-Markovian regime. While in the super-Ohmic case, we observe that the non-Markovian dynamics can induce an energy backflow.

quant-ph↗

arXiv2016

Quantum Interference in Graphene Nanoconstrictions

We report quantum interference effects in the electrical conductance of chemical vapor deposited graphene nanoconstrictions fabricated using feedback controlled electroburning. The observed multimode Fabry-Perot interferences can be attributed to reflections at potential steps inside the channel. Sharp antiresonance features with a Fano line shape are observed. Theoretical modeling reveals that these Fano resonances are due to localized states inside the constriction, which couple to the delocalized states that also give rise to the Fabry-Perot interference patterns. This study provides new insight into the interplay between two fundamental forms of quantum interference in graphene nanoconstrictions.

cond-mat.mes-hall↗

arXiv2016

Green's functions for spin boson systems: Beyond conventional perturbation theories

Unraveling general properties of Green's functions of quantum dissipative systems is of both experimental relevance and theoretical interest. Here, we study the spin-boson model as a prototype. By utilizing the Majorana- Fermion representation together with the polaron transformation, we establish a theoretical approach to analyze Green's functions of the spin-boson model. In contrast to conventional perturbation theories either in the tunneling energy or in the system-bath coupling strength, the proposed scheme gives reliable results over wide regimes of the coupling strength, bias, as well as temperature. To demonstrate the utility of the approach, we consider the susceptibility as well as the symmetrized spin correlation function (SSCF) which can be expressed in terms of Green's functions. Thorough investigations are made on systems embedded in Ohmic or sub-Ohmic bosonic baths. We found the so-obtained SSCF is the same as that of the non-interacting blip approximation (NIBA) in unbiased systems while it is applicable for a wider range of temperature in the biased systems compared with the NIBA. We also show that a previous perturbation result is recovered as a weak coupling limit of the so-obtained SSCF. Furthermore, by studying the quantum criticality of the susceptibility, we confirm the validity of the quantum-toclassical mapping in the whole sub-Ohmic regime.

cond-mat.mes-hall↗

arXiv2016

Variational approach to renormalized phonon in momentum-nonconserving nonlinear lattices

A previously proposed variational approach for momentum-conserving systems [J. Liu et.al., Phys. Rev. E 91, 042910 (2015)] is extended to systematically investigate general momentum-nonconserving nonlinear lattices. Two intrinsic identities characterizing optimal reference systems are revealed, which enables us to derive explicit expressions for optimal variational parameters. The resulting optimal harmonic reference systems provide information for the band gap as well as the dispersion of renormalized phonons in nonlinear lattices. As a demonstration, we consider the one-dimensional ϕ^?4 lattice. By combining the transfer integral operator method, we show that the phonon band gap endows a simple power-law temperature dependence in the weak stochasticity regime where predicted dispersion is reliable by comparing with numerical results. In addition, an exact relation between ensemble averages of the ϕ^?4 lattice in the whole temperature range is found, regardless of the existence of the strong stochasticity threshold.

cond-mat.stat-mech↗

arXiv2015

Temperature and Frequency Dependent Mean Free Paths of Renormalized Phonons in Nonlinear Lattices

In the regime of strong nonlinearity, the validity of conventional perturbation based phonon transport theories is questionable. In particular, the renormalized phonons instead of phonons are responsible for heat transport in nonlinear lattices. In this work, we directly study the temperature and frequency dependent Mean Free Path (MFP) of renormalized phonons with the newly developed numerical tuning fork method. The typical 1D nonlinear lattices such as Fermi-Pasta-Ulam $β$ (FPU-$β$) lattice and $ϕ^4$ lattice are investigated in details. It is found that the MFPs are inversely proportional to the frequencies of renormalized phonons rather than the square of phonon frequencies predicted by existing phonon scattering theory.

cond-mat.stat-mech↗

arXiv2015

Three-terminal graphene single-electron transistor fabricated using feedback-controlled electroburning

We report room-temperature Coulomb blockade in a single layer graphene three-terminal single-electron transistor (SET) fabricated using feedback-controlled electroburning. The small separation between the side gate electrode and the graphene quantum dot results in a gate coupling up to 3 times larger compared to the value found for the back gate electrode. This allows for an effective tuning between the conductive and Coulomb blocked state using a small side gate voltage of about 1V. The technique can potentially be used in the future to fabricate all-graphene based room temperature single-electron transistors or three terminal single molecule transistors with enhanced gate coupling.

cond-mat.mes-hall↗

arXiv2015

Renormalized phonons in nonlinear lattices: A variational approach

We propose a variational approach to study renormalized phonons in momentum conserving nonlinear lattices with either symmetric or asymmetric potentials. To investigate the influence of pressure to phonon properties, we derive an inequality which provides both the lower and upper bound of the Gibbs free energy as the associated variational principle. This inequality is a direct extension to the Gibbs-Bogoliubov inequality. Taking the symmetry effect into account, the reference system for the variational approach is chosen to be harmonic with an asymmetric quadratic potential which contains variational parameters. We demonstrate the power of this approach by applying it to one dimensional nonlinear lattices with a symmetric or asymmetric Fermi-Pasta- Ulam type potential. For a system with a symmetric potential and zero pressure, we recover existing results. For other systems which beyond the scope of existing theories, including those having the symmetric potential and pressure, and those having the asymmetric potential with or without pressure, we also obtain accurate sound velocity.

cond-mat.stat-mech↗

arXiv2014

Triggering waves in nonlinear lattices: Quest for anharmonic phonons and corresponding mean free paths

Guided by a stylized experiment we develop a self-consistent anharmonic phonon concept for nonlinear lattices which allows for explicit "visualization." The idea uses a small external driving force which excites the front particles in a nonlinear lattice slab and subsequently one monitors the excited wave evolution using molecular dynamics simulations. This allows for a simultaneous, direct determination of the existence of the phonon mean free path with its corresponding anharmonic phonon wavenumber as a function of temperature. The concept for the mean free path is very distinct from known prior approaches: the latter evaluate the mean free path only indirectly, via using both, a scale for the phonon relaxation time and yet another one for the phonon velocity. Notably, the concept here is neither limited to small lattice nonlinearities nor to small frequencies. The scheme is tested for three strongly nonlinear lattices of timely current interest which either exhibit normal or anomalous heat transport.

cond-mat.stat-mech↗

arXiv2014

Quantum spin coherence in halogen-modified Cr$_7$Ni molecular nanomagnets

Among the factors determining the quantum coherence of the spin in molecular magnets is the presence and the nature of nuclear spins in the molecule. We have explored modifying the nuclear spin environment in Cr$_7$Ni-based molecular nanomagnets by replacing hydrogen atoms with deuterium or the halogen atoms, fluorine or chlorine. We find that the spin coherence, studied at low temperatures by pulsed electron spin resonance, is modified by a range of factors, including nuclear spin and magnetic moment, changes in dynamics owing to nuclear mass, and molecular morphology changes.

cond-mat.mtrl-sci↗

arXiv2013

A Microscopic and Spectroscopic View of Quantum Tunneling of Magnetization

This chapter takes a microscopic view of quantum tunneling of magnetization (QTM) in single-molecule magnets (SMMs), focusing on the interplay between exchange and anisotropy. Careful consideration is given to the relationship between molecular symmetry and the symmetry of the spin Hamiltonian that dictates QTM selection rules. Higher order interactions that can modify the usual selection rules are shown to be very sensitive to the exchange strength. In the strong coupling limit, the spin Hamiltonian possess rigorous $D_{2h}$ symmetry (or $C_{\infty}$ in high-symmetry cases). In the case of weaker exchange, additional symmetries may emerge through mixing of excited spin states into the ground state. Group theoretic arguments are introduced to support these ideas, as are extensive results of magnetization hysteresis and electron paramagnetic resonance measurements.

cond-mat.mes-hall↗

arXiv2010

Magnetic Quantum Tunneling: Insights from Simple Molecule-Based Magnets

This article takes a broad view of the understanding of magnetic bistability and magnetic quantum tunneling in single-molecule magnets (SMMs), focusing on three families of relatively simple, low-nuclearity transition metal clusters: spin S = 4 Ni4, Mn(III)3 (S = 2 and 6) and Mn(III)6 (S = 4 and 12). The Mn(III) complexes are related by the fact that they contain triangular Mn3 units in which the exchange may be switched from antiferromagnetic to ferromagnetic without significantly altering the coordination around the Mn(III) centers, thereby leaving the single-ion physics more-or-less unaltered. This allows for a detailed and systematic study of the way in which the individual-ion anisotropies project onto the molecular spin ground state in otherwise identical low- and high-spin molecules, thus providing unique insights into the key factors that control the quantum dynamics of SMMs, namely: (i) the height of the kinetic barrier to magnetization relaxation; and (ii) the transverse interactions that cause tunneling through this barrier. Numerical calculations are supported by an unprecedented experimental data set (17 different compounds), including very detailed spectroscopic information obtained from high-frequency electron paramagnetic resonance and low-temperature hysteresis measurements. Diagonalization of the multi-spin Hamiltonian matrix is necessary in order to fully capture the interplay between exchange and local anisotropy, and the resultant spin-state mixing which ultimately gives rise to the tunneling matrix elements in the high symmetry SMMs (ferromagnetic Mn3 and Ni4). The simplicity (low-nuclearity, high-symmetry, weak disorder, etc..) of the molecules highlighted in this study proves to be of crucial importance.

cond-mat.mes-hall↗

arXiv2007

Comparison between Local Ensemble Transform Kalman Filter and PSAS in the NASA finite volume GCM: perfect model experiments

This paper explores the potential of Local Ensemble Transform Kalman Filter (LETKF) by comparing the performance of LETKF with an operational 3D-Var assimilation system, Physical-Space Statistical Analysis System (PSAS), under a perfect model scenario. The comparison is carried out on the finite volume Global Circulation Model (fvGCM) with 72 grid points zonally, 46 grid points meridionally and 55 vertical levels. With only forty ensemble members, LETKF obtains an analysis and forecasts with lower RMS errors than those from PSAS. The performance of LETKF is further improved, especially over the oceans, by assimilating simulated temperature observations from rawinsondes and conventional surface pressure observations instead of geopotential heights. An initial decrease of the forecast errors in the NH observed in PSAS but not in LETKF suggests that the PSAS analysis is less balanced. The observed advantage of LETKF over PSAS is due to the ability of the forty-member ensemble from LETKF to capture flow-dependent errors and thus create a good estimate of the true background uncertainty. Furthermore, localization makes LETKF highly parallel and efficient, requiring only 5 minutes per analysis in a cluster of 20 PCs with forty ensemble members.

physics.ao-ph↗