量子耗散与量子输运的级联方程组方法

级联方程已成为研究量子开放系统的稳态性质和动力学过程的重要方法。本文旨在系统综述量子耗散和量子输运的级联方程组方法的建立、发展以及在理论、算法和应用方面的一些最新进展。级联方程形式理论的建立以影响泛函路径积分为基础,并具有数值上的高效性和应用上的灵活性,可用于研究分子体系的复杂动力学过程以及强关联电子体系中的量子输运。其级联耦合结构以非微扰的方式揭示了多体相互作用、体系-环境耦合、非马尔可夫记忆等的综合效应。作为应用示例,我们采用级联方程模拟了生物光富集体系的二维相干动力学光谱以及含时电子输运过程中的动态近藤效应。     

Quantum Correlations in Biomolecules

In this paper we identify quantum entanglement, quantum discord and classical correlations as the main classes of correlations present in many body systems, such as biomolecules. We show how to witness the presene of entanglement and quantum discord. All witnesses can be accessed with simple measurements and implemented with current technology. We discuss the relationship between the speed of processing and presence of correlations and illustrate it in the case of photosynthesis and magnetoreception.     

Quantum dot micropatterning on si

Using InP and PbSe quantum dots, we demonstrate that the Langmuir-Blodgett technique is well-suited to coat nonflat surfaces with quantum dot monolayers. This allows deposition on silicon substrates covered by a developed patterned resist, which results in monolayer patterns with micrometer resolution. Atomic force microscopy and scanning electron microscopy reveal the formation of a densely packed monolayer that replicates predefined structures with high selectivity after photoresist removal. A large variety of shapes can be reproduced and, due to the excellent adhesion of the quantum dots to the substrate, the hybrid approach can be repeated on the same substrate. This final possibility leads to complex, large-area quantum dot monolayer structures with micrometer spatial resolution that may combine different types of quantum dots.     

Quantum coherence in photosynthesis

Quantum coherence improves the quantum efficiency of excitonic energy transport within the Fenna-Matthews-Olson photosynthetic complex from the green sulphur bacterium, Chlorobium tepidum. Experimental evidence from third-order nonlinear spectroscopies provides clear evidence of quantum coherence among excited states persisting for picoseconds despite rapid (<100fs) dephasing of quantum coherence between ground and excited states. This protection of quantum coherence can arise from multiple mechanisms, but the net effect is the same: the energetic landscape is course-grained thereby improving efficiency by effectively smoothing the rugged energetic landscape while simultaneously eliminating trap states. The protein bath enables the unusual observed dynamics and illustrates some simple design principles that provide direction to synthetic efforts to mimic the effect. This communication provides an overview of experimental and theoretical notions for those interested in exploiting design principles of photosynthetic energy transfer in synthetic systems.     

Quantum variational transition state theory revisited

A quantum version of classical variational transition state theory suggested by McLafferty and Pechukas is refined. In this new quantum version, the variational property of the theory leads to the identification of an optimal smeared dividing surface. This optimal function is shown to be the eigenfunction associated with the lowest eigenvalue of a positive quantum transition state theory operator. The lowest eigenvalue is the optimal bound on the quantum rate. Application of the theory to the parabolic barrier provides better bounds but does not give an essential improvement when compared to previous quantum transition state theories.     

Quantum mode-coupling theory for binary mixtures

We extend the quantum mode-coupling theory of neat liquids to the case of binary mixtures, in order to study supercooled liquids where quantum fluctuations may compete with thermal fluctuations. We apply the theory to a generic model of a binary mixture of Lennard-Jones particles. Our treatment may be used to study quantum aging and exotic glass melting scenarios in structural supercooled quantum liquids.     

Quantum effects in ice Ih

Quantum and classical simulations are carried out on ice Ih over a range of temperatures utilizing the TIP4P water model. The rigid-body centroid molecular dynamics method employed allows for the investigation of equilibrium and dynamical properties of the quantum system. The impact of quantization on the local structure, as measured by the radial and spatial distribution functions, as well as the energy is presented. The effects of quantization on the lattice vibrations, associated with the molecular translations and librations, are also reported. Comparison of quantum and classical simulation results indicates that shifts in the average potential energy are equivalent to rising the temperature about 80 K and are therefore non-negligible. The energy shifts due to quantization and the quantum mechanical uncertainties observed in ice are smaller than the values previously reported for liquid water. Additionally, we carry out a comparative study of melting in our classical and quantum simulations and show that there are significant differences between classical and quantum ice.     

量子控制论在化学中的应用

控制量子现象是化学研究中的一个重要目标,量子控制论对实现该目标具有积极的指导意义.本文综述了量子控制论在化学中的应用及其进展,重点分析了量子相干控制、量子优化控制、闭环学习控制和能控性观念在化学研究中的应用,介绍了它们的研究现状,并对其未来研究进行了展望.     

Quantum ergodicity and the wigner distribution

A quantum ergodic analysis is developed based on comparison of Wigner phase-space densities of quantum eigenstates to classical densities. The technique is applied to the two-dimensional Henon-Heiles system. Analysis of quantum densities as a function of energy is found to clearly display the regular to ergodic transition.     

Quantum crystallography: A perspective

Extraction of the complete quantum mechanics from X‐ray scattering data is the ultimate goal of quantum crystallography. This article delivers a perspective for that possibility. It is desirable to have a method for the conversion of X‐ray diffraction data into an electron density that reflects the antisymmetry of an N‐electron wave function. A formalism for this was developed early on for the determination of a constrained idempotent one‐body density matrix. The formalism ensures pure‐state N‐representability in the single determinant sense. Applications to crystals show that quantum mechanical density matrices of large molecules can be extracted from X‐ray scattering data by implementing a fragmentation method termed the kernel energy method (KEM). It is shown how KEM can be used within the context of quantum crystallography to derive quantum mechanical properties of biological molecules (with low data‐to‐parameters ratio). © 2017 Wiley Periodicals, Inc.     

硅烯量子点二聚物的等离激元激发

基于含时密度泛函理论,研究了随着间距改变时硅烯量子点二聚物的等离激元激发特性。沿垂直于硅烯所在平面方向激发时,在一定间距范围内,硅烯量子点二聚物中形成了长程电荷转移激发模式。参与长程电荷转移激发的π电子主要在两个量子点之间运动。该等离激元模式随着间隙的减小发生蓝移。此外,在不同间距时,体系中还有两个等离激元共振带,分别位于7和15 eV附近。沿平行于硅烯所在平面方向激发时,由于两个量子点之间的耦合,在低能     

Quantum tunneling effect in entanglement dynamics

Quantum tunneling effect in entanglement dynamics between two coupled particles with separable Gaussian initial state is investigated using entangled trajectory molecular dynamics method in terms of the reduced‐density linear entropy. It has been presented through showing distinguish contribution of single trajectory to linear entropy between classical trajectory and entangled trajectory with same initial state. We find that quantum tunneling effect makes single trajectory's contribution remarkably decrease under quantum dynamics compared to classical dynamics. The nonlocality of quantum entanglement is presented, and the energy transfer between two coupled particles through quantum correlations and classical ones is also discussed in the end. © 2015 Wiley Periodicals, Inc.     

Quantum computing measurement and intelligence

One of the grand challenges in the nanoscopic computing era is guarantees of robustness. Robust computing system design is confronted with quantum physical, probabilistic, and even biological phenomena, and guaranteeing high‐reliability is much more difficult than ever before. Scaling devices down to the level of single electron operation will bring forth new challenges due to probabilistic effects and uncertainty in guaranteeing “zero‐one” based computing. Minuscule devices imply billions of devices on a single chip, which may help mitigate the challenge of uncertainty by replication and redundancy. However, such device densities will create a design and validation nightmare with the sheer scale. The questions that confront computer engineers regarding the current status of nanocomputing material and the reliability of systems built from such minuscule devices are difficult to articulate and answer. This article illustrates and discusses two types of quantum algorithms as follows: (1) a simple quantum algorithm and (2) a quantum search algorithm. This article also presents a review of recent advances in quantum computing and intelligence and presents major achievements and obstacles for researchers in the near future. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Quantum Spin Dynamics in Molecular Magnets

Summary.  The detailed theoretical understanding of quantum spin dynamics in various molecular magnets is an important step on the roadway to technological applications of these systems. Quantum effects in both ferromagnetic and antiferromagnetic molecular clusters are, by now, theoretically well understood. Ferromagnetic molecular clusters allow one to study the interplay of incoherent quantum tunneling and thermally activated transitions between states with different spin orientation. The Berry phase oscillations found in Fe₈ are signatures of the quantum mechanical interference of different tunneling paths. Antiferromagnetic molecular clusters are promising candidates for the observation of coherent quantum tunneling on the mesoscopic scale. Although challenging, application of molecular magnetic clusters for data storage and quantum data processing are within experimental reach already with present day technology. Corresponding author. E-mail: Daniel.Loss@unibas.ch Received May 7, 2002; accepted May 22, 2002     

量子点在生物检测中的应用

过去十几年里,量子点从材料科学到生命科学、从基础研究到实际应用都开展了广泛的研究。 量子点在生物成像、光治疗、药物/基因转运、太阳能电池等领域均具有广泛的应用。 通过调节量子点的表面性质,实现量子点与细胞相互作用的可控性是一个关键的问题。 伴随着量子点潜在毒性问题的产生,纳米毒性成为纳米材料安全性评估的重要指标,并且受到科学家们的高度关注。 本文综述了量子点的特性、细胞生物学应用及在生物医药领域相关的细胞毒性研究,并展望了量子点的未来发展趋势。     

Quantum dynamics in simple fluids

We use quantum-correction factors to calculate approximately the quantum velocity time-correlation function (TCF) of supercritical Lennard-Jones argon from the classical TCF. We find that for this quite classical system, several different quantum-correction schemes yield essentially identical results for the real and imaginary parts of the quantum TCF, and also agree well with the recent forward-backward semiclassical dynamics (FBSD) results of Wright and Makri [J. Chem. Phys. 119, 1634 (2003)]. We also consider a more quantum-mechanical fluid of lighter atoms (neon) at a lower temperature. In this case different quantum-correction schemes give different results. FBSD calculations show that the harmonic quantum correction factor works the best for this system     

Quantum well/columnar discotic hybrids

Theory predicts that the deposition of a nanostructured dielectric film on the surface of a semiconductor quantum well will modulate its optical properties due to interactions between the quantum well exciton and the dielectric structure. We have chosen a columnar discotic triphenylene as dielectric medium since the columnar structure is able to provide spatial, and thus dielectric, modulations both on a 2 or a 0.4 nm scale, depending on the columnar orientation within the film. Film deposition on quantum well structures and model substrates by spincoating and via the vapour phase, in combination with annealing steps, gave rise to a rich spectrum of textural modifications and columnar orientations in the dielectric films. The investigations revealed significant modulations of the optical properties of the quantum well as a function of the textures and the columnar orientational order.     

Quantum vortices within the complex quantum Hamilton-Jacobi formalism

Quantum vortices are investigated in the framework of the quantum Hamilton-Jacobi formalism. A quantum vortex forms around a node in the wave function in the complex space, and the quantized circulation integral originates from the discontinuity in the real part of the complex action. Although the quantum momentum field displays hyperbolic flow around a node, the corresponding Polya vector field displays circular flow. It is shown that the Polya vector field of the quantum momentum function is parallel to contours of the probability density. A nonstationary state constructed from eigenstates of the harmonic oscillator is used to illustrate the formation of a transient excited state quantum vortex, and the coupled harmonic oscillator is used to illustrate quantization of the circulation integral in the multidimensional complex space. This study not only analyzes the formation of quantum vortices but also demonstrates the local structures for the quantum momentum field and for the Polya vector field near a node of the wave function.     

Quantum aspects of self-organized periodic chemical reactions

It is a remarkable empirical fact, known for a long time, that in certain self-organized periodic chemical reactions, such as Liesegang's or Belousov-Zhabotinsky's reactions, the product of molecular weight of precipitate, precipitation length period, and speed of precipitation is of the order of universal Planck's quantum of action h. Based on the fact that the classical and quantum diffusions are processes, which are indistinguishable in the configuration space, a quantum criterion in terms of diffusion constants has been established. This criterion enables one to find out conditions under which the quantum behavior of self-organized periodic reactions can be observed.