Weak interactions between tetraphenylporphyrin dimers: A Wannier orbitals study

We investigate the weak interactions taking place in the tetraphenylporphyrin dimers by using Wannier orbitals and DFT. The Van der Waals interaction energies for various geometric configurations of the dimers are then compared to the differences between the total DFT energies of dimers and those of sums over the energies of monomers. The comparison allows us to estimate the weight of the Van der Waals contribution to the total interaction energy since the DFT values include all contributions such as weak chemical interaction or Pauli repulsion to the binding energy. We show that the interaction energy computed with vdW-DF-cx exchange-correlation functional is almost identical with the one computed using Wannier orbitals. By analyzing the properties of Wannier orbitals in monomer and dimer structures, we check the fact the Van der Waals energy can be accurately calculated by using only the orbitals corresponding to the single molecule, which is useful from a practical perspective.     

Defect-induced dimer pinning on the Si(0 0 1) surface

Room-temperature STM images frequently show regions of antisymmetric dimer ordering surrounding certain types of defect on the Si(0 0 1) surface. While it has been generally believed that any defect asymmetric with respect to the dimer row would induce this dimer pinning effect, recent experimental results have shown that this is not the case. We present a model, based on a nearest-neighbour Ising treatment of the surface, which allows the extent of pinning caused by a dimer to be predicted from ab initio calculations. We use this model to predict the pinning extent for three phosphorus-containing structures important in a proposed silicon-based quantum computer fabrication scheme, and identify one of these asymmetric features as causing no appreciable pinning. In addition, we use ab initio calculations to identify the effects governing the interaction between neighbouring dimers.     

Deterministic escape of a dimer over an anharmonic potential barrier

In the present paper we consider the deterministic escape dynamics of a dimer from a metastable state over an anharmonic potential barrier. The underlying dynamics is conservative and noiseless and thus, the allocated energy has to suffice for barrier crossing. The two particles comprising the dimer are coupled through a spring. Their motion takes place in a two-dimensional plane. Each of the two constituents for itself is unable to escape, but as the outcome of strongly chaotic coupled dynamics the two particles exchange energy in such a way that eventually exit from the domain of attraction may be promoted. We calculate the corresponding critical dimer configuration as the transition state and its associated activation energy vital for barrier crossing. It is found that there exists a bounded region in the parameter space where a fast escape entailed by chaotic dynamics is observed. Interestingly, outside this region the system can show Fermi resonance which, however turns out to impede fast escape.     

Two-leg spin ladder model for Ag2VOP2O7 from mapping analysis based on first principles density functional calculations

The magnetic properties of Ag₂V OP₂O₇ were examined by evaluating its spin exchange interactions in terms of spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. Both calculations show that a strong spin exchange interaction occurs through the super-superexchange path J₁ with the V…V distance of 5.293 Å. This strong antiferromagnetic interaction forms isolated spin dimer units, which are coupled antiferromagnetically by the spin exchange path J₃ to form a two-leg spin ladder that has no spin frustration. The inter–dimer interaction J₂ is found to be ferromagnetic, and does not lead to spin frustration.     

Fabry–Perot effect on dimer nanoantennas

In this work, we investigate the interaction between a single quantum emitter and dimer nanoantennas through a Fabry–Perot structure composed of an appropriate combination of two dielectric layers. This type of dielectric configuration is well known in the microwave region to increase the antenna performance, such as directivity, radiation efficiency, and radiation resistance. Here, the Fabry–Perot concept is transposed to the optical domain. The single emitter couples to the antenna through the dielectric structure, giving rise to a wide aperture field on top of the dielectrics with the same polarization of the emitter. This purely polarized aperture field can be used to excite one or more conveniently spaced nanoantennas. We demonstrate by 3D numerical calculations that the directivity and excitation rate of a single dimer is highly increased. Also, we show that multiple dimers arranged in an array configuration can be enhanced due to the wide aperture field generated by a single emitter.     

Zero-temperature Kosterlitz-Thouless transition in a two-dimensional quantum system

We construct a local interacting quantum dimer model on the square lattice, whose zero-temperature phase diagram is characterized by a line of critical points separating two ordered phases of the valence bond crystal type. On one side, the line of critical points terminates in a quantum transition inherited from a Kosterlitz-Thouless transition in an associated classical model. We also discuss the effect of a longer-range dimer interaction that can be used to suppress the line of critical points by gradually shrinking it to a single point. Finally, we propose a way to generalize the quantum Hamiltonian to a dilute dimer model in presence of monomers and we qualitatively discuss the phase diagram.     

相对论离子与氦二聚体碰撞电离的理论研究

基于对称程函近似,从理论角度研究了相对论离子与氦二聚体碰撞双电离的直接碎裂通道:由入射离子与两个原子的作用造成的双电离。从不同的近似角度出发,建立了两个理论模型,第一个模型将氦二聚体的两个原子看做一个整体,而另外一个模型完全忽略了两个氦原子之间的相互作用。模型的数值计算结果表明,总截面与氦二聚体的空间取向有很强的依赖关系,当氦二聚体与入射离子束流平行时,总截面达到最大值,在垂直时为最小值。进一步研究发现,模型一的结果在氦二聚体核间距较小时更为合理,核间距较大时,模型二更为精确。     

Towards hybrid silicon-organic molecular electronics: The stability of acetone on the Si(0 0 1) surface

We present the results of a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) of the interaction of acetone [(CH₃)₂CO] with the Si(0 0 1) surface. Three distinct adsorbate features were observed using atomic-resolution STM. One of the features appears as a bright protrusion located above a Si-Si dimer, while the other two are asymmetric about the dimer row and involve a second neighboring Si-Si dimer. One of the two asymmetric features has a protrusion located between the two dimers, while the other has a protrusion which is located at the site of a single dimer and exhibits a dimer sized depression on the adjacent dimer. DFT calculations have been performed for two structures; the four-membered ring structure and dissociation structure. Our calculations show that the bright single-dimer sized feature observed in the STM images could be attributed to either of these two calculated structures. However, neither of the two calculated structures can explain the appearance of the two-dimer wide asymmetric features observed in the experiment.     

Plasmon hybridization in nanorod dimers

Using the plasmon hybridization method we investigate the plasmon modes of nanorod dimers in axial and parallel orientations. We show that the plasmon modes of the system can be viewed as bonding and anti-bonding modes resulting from the hybridization of the plasmon modes of the individual nanorods. The dimer plasmon modes are found to depend sensitively on separation between the nanorods and on their relative spatial orientation. The calculated optical properties agree quantitatively with results from the numerical finite-difference time-domain method. The electric field enhancements are found to depend strongly on aspect ratio defined as the ratio of the major and minor radii, and on the relative orientation of the nanorods. For a nanorod dimer of fixed overall length, the maximum field enhancements are lower than those induced in a solid sphere dimer.     

Dimers on the kagome lattice I: Finite lattices

We report exact results on the enumeration of close-packed dimers on a finite kagome lattice with general asymmetric dimer weights under periodic and cylindrical boundary conditions. For symmetric dimer weights, the resulting dimer generating functions reduce to very simple expressions, and we show how the simple expressions can be obtained from the consideration of a spin-variable mapping.     

Exchange-coupled donor dimers in nanocrystal quantum dots

Doping of semiconductor nanocrystals (NCs) is expected to enable the control of key NC properties, yet its practical exploitation requires an understanding of exchange interactions when multiple dopants are incorporated in a single NC. Here, we experimentally probe the exchange of donor dimers in NCs via a deviation of their triplet-state magnetic resonance from Curie paramagnetism. We show that the exchange coupling of the closely spaced donors can be well described by effective mass theory, which allows the consideration of statistical effects crucial in NC ensembles. While a dimer induces discrete states in a NC, their energy splitting differs by up to 3 orders of magnitude for randomly placed dimers in a NC ensemble, due to an enormous dependence of the exchange energy on the dimer configuration.     

Interaction between plasmonic nanoparticles revisited with transformation optics

The interaction between plasmonic nanoparticles is investigated by means of transformation optics. The optical response of a dimer can be decomposed as a sum of modes whose resonances redshift when the nanoparticles approach each other. The extinction and scattering cross sections as well as the field enhancement induced by the dimer are derived analytically taking into account radiation damping. Interestingly, some invisibility dips occur in the scattering spectrum and originate from a destructive interference between each surface plasmon mode.     

含有Dzyaloshinskii-Moriya相互作用的自旋1键交替海森伯模型的量子相变和拓扑序标度

利用张量网络表示的无限矩阵乘积态算法研究了含有Dzyaloshinskii-Moriya (DM)相互作用的键交替海森伯模型的量子相变和临界标度行为.基于矩阵乘积态的基态波函数计算了系统的量子纠缠熵及非局域拓扑序.数据表明,随着键交替强度变化,系统从拓扑有序的Haldane相转变为局域有序的二聚化相.同时DM相互作用抑制了系统的二聚化,并最终打破系统的完全二聚化.另外,通过对相变点附近二聚化序的一阶导数和长程弦序的数值拟合,分别得到了此模型相变的特征临界指数a和b的值.结果表明,随着DM相互作用强度的增强, a逐渐减小,同时b逐渐增大. DM相互作用强度影响着此模型的临界行为.针对此模型的临界性质的研究,揭示了量子自旋相互作用的彼此竞争机制,对今后研究含有DM相互作用的自旋多体系统中拓扑量子相变临界行为提供一定的借鉴与参考.     

Interacting classical dimers on the square lattice

We study a model of close-packed dimers on the square lattice with a nearest neighbor interaction between parallel dimers. This model corresponds to the classical limit of quantum dimer models [D. S. Rokhsar and S. A. Kivelson, Phys. Rev. Lett. 61, 2376 (1988)]. By means of Monte Carlo and transfer matrix calculations, we show that this system undergoes a Kosterlitz-Thouless transition separating a low temperature ordered phase where dimers are aligned in columns from a high temperature critical phase with continuously varying exponents. This is understood by constructing the corresponding Coulomb gas, whose coupling constant is computed numerically. We also discuss doped models and implications on the finite-temperature phase diagram of quantum dimer models.     

Melting a Hubbard dimer: benchmarks of ‘ALDA’ for quantum thermodynamics

The competition between evolution time, interaction strength, and temperature challenges our understanding of many-body quantum systems out-of-equilibrium. Here, we consider a benchmark system, the Hubbard dimer, which allows us to explore all the relevant regimes and calculate exactly the related average quantum work. At difference with previous studies, we focus on the effect of increasing temperature, and show how this can turn the competition between many-body interactions and driving field into synergy. We then turn to use recently proposed protocols inspired by density functional theory to explore if these effects could be reproduced by using simple approximations. We find that, up to and including intermediate temperatures, a method which borrows from ground-state adiabatic local density approximation improves dramatically the estimate for the average quantum work, including, in the adiabatic regime, when correlations are strong. However at high temperature and at least when based on the pseudo-LDA, this method fails to capture the counterintuitive qualitative dependence of the quantum work with interaction strength, albeit getting the quantitative estimates relatively close to the exact results.     

Microscopic theory of multiple scattering for open-shell nuclei

We consider the scattering of a distinguishable projectile from a nucleus assuming that the underlying interaction Hamiltonian is a sum of two-body potentials. We show that the effective interaction of the projectile with the nucleus in a truncated nuclear model space can be calculated as a linked-cluster expansion. The rules for evaluating this expansion are given in terms of the nucleon-nucleon and projectile-nucleon potentials and the exact eigenstates of the (effective) shell-model interaction. The shell-model interaction is required to be an energy-independent, Hermitian potential; its expression in terms of the underlying two-body potential is given by folded diagrams. The terms in the expansion of the effective projectile-nucleus interaction must also contain folded diagrams but, unlike the shell-model potential, these are energy-dependent in order to describe the singularities associated with the crossing of the scattering thresholds as the projectile energy is varied. Once the effective interaction is known, elastic and inelastic scatterings may be evaluated numerically by solving a finite-dimensional coupled-channel equation.     

Coherent electron transport in a Si quantum dot dimer

We show that the coherence of charge transfer through a weakly coupled double-dot dimer can be determined by analyzing the statistics of the conductance pattern, and does not require a large phase coherence length in the host material. We present an experimental study of the charge transport through a small Si nanostructure, which contains two quantum dots. The transport through the dimer is shown to be coherent. At the same time, one of the dots is strongly coupled to the leads, and the overall transport is dominated by inelastic cotunneling processes.     

Can gravity distinguish between Dirac and Majorana neutrinos?

We show that spin-gravity interaction can distinguish between Dirac and Majorana neutrino wave packets propagating in a Lense-Thirring background. Using time-independent perturbation theory and the gravitational phase to generate a perturbation Hamiltonian with spin-gravity coupling, we show that the associated matrix element for the Majorana neutrino differs significantly from its Dirac counterpart. This difference can be demonstrated through significant gravitational corrections to the neutrino oscillation length for a two-flavor system, as shown explicitly for SN 1987A.     

Quantum control of the spin-orbit interaction using the Autler-Townes effect

We have demonstrated quantum control of the spin-orbit interaction based on the Autler-Townes (ac-Stark) effect in a molecular system using a cw optical field. We show that the enhancement of the spin-orbit interaction between a pair of weakly interacting singlet-triplet rovibrational levels, G?(1)Π(g)(v=12,J=21,f)-1?(3)Σ(g)(-)(v=1,N=21,f), separated by 750 MHz in the lithium dimer, depends on the Rabi frequency (laser power) of the control laser. The increase in the spin-orbit interaction due to the control field is observed as a change in the spin character of the individual components of the perturbed pair.