A new approach to electron-electron interactions in strongly correlated systems at arbitrary spin-polarization and temperature

The uniform electron fluid is the reference model for density functional calculations. Even for this system, many-body perturbation theory, and related methods become questionable when the density parameter r_s exceeds unity. Hence, quantum Monte Carlo (QMC) simulation has been almost the only applicable method. We review a new approach, which uses a mapping of the quantum fluid to a classical Coulomb fluid, based on density-functional concepts. It is applicable at finite temperatures and arbitrary spin polarizations as well, and correctly recovers even the logarithmic terms in the exchange and correlations energies close to T=0. We show by detailed comparison with available QMC data that the method yields accurate pair-distribution functions, spin-dependent energies, static local-field factors, Landau parameter-based quantities like m∗ and g∗, for strongly coupled electron fluids.     

Spin polarization of two-dimensional electron system in parabolic potential

We analyze the ground state of the two-dimensional quantum system of electrons confined in a parabolic potential with the system size around 100 at 0 K. We map the system onto a classical system on the basis of the classical-map hypernetted-chain (CHNC) method which has been proven to work in the integral-equation-based analyses of uniform systems and apply classical Monte Carlo and molecular dynamics simulations. We find that, when we decrease the strength of confinement keeping the number of confined electrons fixed, the energy of the spin-polarized state with somewhat lower average density becomes smaller than that of the spin-unpolarized state with somewhat higher average density. This system thus undergoes the transition from the spin-unpolarized state to the spin polarized state and the corresponding critical value of rs estimated from the average density is as low as rs∼0.4 which is much smaller than the rs value for the Wigner lattice formation. When we compare the energies of spin-unpolarized and spin-polarized states for given average density, our data give the critical rs value for the transition between unpolarized and polarized states around 10 which is close to but still smaller than the known possibility of polarization at rs∼27. The advantage of our method is a direct applicability to geometrically complex systems which are difficult to analyze by integral equations and this is an example.     

Analytic theory of correlation energy and spin polarization in the 2D electron gas

We present an analytic theory of the pair distribution function and the ground-state energy in a two-dimensional (2D) electron gas with an arbitrary degree of spin polarization. Our approach involves the solution of a zero-energy scattering Schrödinger equation with an effective potential which includes a Fermi term from exchange and kinetic energy and a Bose-like term from Jastrow-Feenberg correlations. The form of the latter is assessed from an analysis of data on a 2D gas of charged bosons. We obtain excellent agreement with data from quantum Monte Carlo studies of the 2D electron gas. In particular, our results for the correlation energy show a quantum phase transition occurring at coupling strength r_s≈24 from the paramagnetic to the fully spin-polarized fluid.     

Radiative charge transfer and radiative association of protons colliding with Na at low energies

Using the fully quantum-mechanical approach, the radiative charge transfer for H⁺ + Na(3s) collisions has been investigated. The charge transfer emission spectra are analyzed at resonant and non-resonant collision energies. The radiative association cross sections, obtained by subtracting the radiative charge transfer part from total radiative decay cross sections calculated by the optical potential method, are presented in the energy range 10⁻⁶-1 eV.     

Total cross sections for charge transfer reactions of protons with atomic and molecular targets at high projectile energies: The role of inner orbitals

The single capture total cross section (TCS) for scattering of high energy protons from some noble gases and small molecules is calculated by using the full plane wave first Born approximation (PWFBA). It is shown that even deep subshells have a noticeable contribution to the resulting TCS. We also find that the exchange mechanism which can also be incorporated in the PWFBA gives rise to a small effect on TCS for all the investigated targets.     

Experimental and theoretical study of charge transfer in hydrogen ion scattering from a graphite surface

Ion scattering spectrometry (ISS) with time of flight (TOF) analysis is employed to measure the ion fraction of positively charged hydrogen (H⁺) projectiles scattered from a well characterized highly oriented pyrolitc graphite (HOPG) surface at a 45° scattering angle, various ingoing/outgoing angles and two different incoming energies (4 and 5 keV). In the theoretical approach, the negative ionization probability is calculated by employing a Green's function formalism to solve the dynamic collisional process. Both theoretical and experimental results are analyzed and contrasted. The theoretical negative ion fraction evolution during the collisional process is described in detail.     

The determination of the lifetime of hot electrons in metals by time-resolved two-photon photoemission: the role of transport effects, virtual states, and transient excitons

Experience has shown that theoretically determined lifetimes of bulk states of hot electrons in real metals agree quantitatively with the experimental ones, if theory fully takes into account the crystal structure and many-body effects of the investigated metal, i.e., if the Dyson equation is solved at the ab initio level and the effective electron–electron interaction is determined beyond the plasmon-pole approximation. Therefore the hitherto invoked transport effect [Knoesel et al.: Phys. Rev. B 57, 12812 (1998)] does not seem to exist. In this paper we show that likewise neither virtual states [Hertel: et al. Phys. Rev. Lett. 76, 535 (1996)] nor damped band-gap states [Ogawa: et al.: Phys. Rev. B 55, 10869 (1997)] exist, but that the hitherto unexplained d-band catastrophe in Cu [Cu(111), Cu(110)] can be naturally resolved by the concept of the transient exciton. This is a new quasiparticle in metals, which owes its existence to the dynamical character of dielectric screening at the microscopic level. This means that excitons, though they do not exist under stationary conditions, can be observed under ultrafast experimental conditions. Received: 30 March 2000 / Accepted: 2 September 2000 / Published online: 12 October 2000     

Dissipative tunneling through a parabolic potential in the Lindblad theory of open quantum systems

By using the Lindblad theory for open quantum systems, an analytical expression of the tunneling probability through an inverted parabola is obtained. This penetration probability depends on the environment coefficients. It is shown that the tunneling probability increases with the dissipation and the temperature of the thermal bath. Received 15 October 1999 and Received in final form 5 January 2000     

Experimental preparation of entangled Bell’s vacuum-single exciton and vacuum-biexciton states for pair centers of neodymium ions in a crystal

The process of low temperature laser excitation of neodymium ion M pair centers in CaF₂ crystals at the ⁴I_9/2-⁴G_5/2 optical transition is analyzed. It is shown that maximally entangled Bell’s vacuum-single exciton and vacuum-biexciton states are experimentally prepared when irradiating these crystals by nanosecond laser pulses.     

A brief review of thermal transport in mesoscopic systems from nonequilibrium Green’s function approach

With the rapidly increasing integration density and power density in nanoscale electronic devices, the thermal management concerning heat generation and energy harvesting becomes quite crucial. Since phonon is the major heat carrier in semiconductors, thermal transport due to phonons in mesoscopic systems has attracted much attention. In quantum transport studies, the nonequilibrium Green’s function (NEGF) method is a versatile and powerful tool that has been developed for several decades. In this review, we will discuss theoretical investigations of thermal transport using the NEGF approach from two aspects. For the aspect of phonon transport, the phonon NEGF method is briefly introduced and its applications on thermal transport in mesoscopic systems including one-dimensional atomic chains, multi-terminal systems, and transient phonon transport are discussed. For the aspect of thermoelectric transport, the caloritronic effects in which the charge, spin, and valley degrees of freedom are manipulated by the temperature gradient are discussed. The time-dependent thermoelectric behavior is also presented in the transient regime within the partitioned scheme based on the NEGF method.     

Momentum transfer theory of ion transport under the influence of resonant charge transfer collisions: the case of argon and neon ions in parent gases

Transport properties of ion swarms in presence of Resonant Charge Transfer (RCT) collisions are studied using Momentum Transfer Theory (MTT). It was shown that, not surprisingly, RCT collisions may be represented as a special case of elastic scattering. Using the developed MTT we tested a previously available anisotropic set of cross-sections for Ar+Ar ⁺ collisions by making the comparisons with the available data for the transverse diffusion coefficient. We also developed an anisotropic set of Ne+Ne ⁺ integral cross-sections based on the available data for mobility, longitudinal and transverse diffusion. Anisotropic sets of cross-sections are needed for Monte Carlo simulations of ion transport and plasma models. Received 16 June 2002 / Received in final form 2nd August 2002 Published online 24 September 2002 RID="a" ID="a"e-mail: vrhovac@phy.bg.ac.yu RID="b" ID="b"e-mail: zoran@phy.bg.ac.yu     

低维纳米材料量子热输运与自旋热电性质 ——非平衡格林函数方法的应用

低维材料不断涌现的新奇性质吸引着科学研究者的目光. 除了电子的量子输运行为之外, 人们也陆续发现和确认了热输运中显著的量子行为, 如 热导低温量子化、声子子带、尺寸效应、瓶颈效应等. 这些小尺度体系的热输运性质可以很好地用非平衡格林函数来描述. 本文首先介绍了量子热输运的特性、声子非平衡格林函数方法及其在低维纳米材料中的研究进展; 其次回顾了近年来在 一系列低维材料中发现的热-自旋输运现象. 这些自旋热学现象展现了全新的热电转换机制, 有助于设计新型的热电转换器件, 同时也给出了用热产生自旋流的新途径; 最后介绍了线性响应理论以及在此理论框架下结合声子、电子非平衡格林函数方法进行的一些有益的探索. 量子热输运的研究对热效应基础研究以及声子学器件、能量转换器件的发展有着不可替代的重要作用.     

A theoretical study on electron transfer in low-energy collisions of a collinear meta-stable with a $ {\rm{Na}}_3^ - $ {\rm{Na}}_3^ - " border="0"> Na

Electron transfer in the collisions of a with a Na is theoretically studied. It is assumed that the target is collinear (D _h ) and that its electronic state is meta-stable triplet state. Adiabatic potential energy surfaces and non-adiabatic couplings of the system are calculated by using a semi-empirical diatomics-in-molecules (DIM) method. The positions of (avoided)-crossings of potential surfaces are investigated and the non-adiabatic couplings between two different electronic states are calculated. An avoided crossing is found in the region where the separation between the target and projectile is relatively large (10–15 bohr). A dynamical calculation demonstrates that this crossing causes charge transfer between the target and projectile. Another intersection at a smaller separation changes the targets spin state (from triplet state to singlet state or vice versa). The cross-sections for charge and spin transfer reaction are estimated at the collision energy of 6.8 keV. It is found that the charge transfer cross-section is extremely enhanced when the target cluster ion is in its meta-stable triplet state comared to the case where the cluster is the ground singlet state.     

Synthesis of maximally entangled mixed states and disentanglement in coupled Josephson charge qubits

We analyze a controllable generation of maximally entangled mixed states of a circuit containing two-coupled superconducting charge qubits. Each qubit is based on a Cooper pair box connected to a reservoir electrode through a Josephson junction. Illustrative variational calculations were performed to demonstrate the effect on the two-qubits entanglement. At sufficiently deviation between the Josephson energies of the qubits and/or strong coupling regime, maximally entangled mixed states at certain instances of time is synthesized. We show that entanglement has an interesting subsequent time evolution, including the sudden death effect. This enables us to completely characterize the phenomenon of entanglement sharing in the coupling of two superconducting charge qubits, a system of both theoretical and experimental interest.     

Effect of boundary treatments on quantum transport current in the Green’s function and Wigner distribution methods for a nano-scale DG-MOSFET

In this paper, we conduct a study of quantum transport models for a two-dimensional nano-size double gate (DG) MOSFET using two approaches: non-equilibrium Green’s function (NEGF) and Wigner distribution. Both methods are implemented in the framework of the mode space methodology where the electron confinements below the gates are pre-calculated to produce subbands along the vertical direction of the device while the transport along the horizontal channel direction is described by either approach. Each approach handles the open quantum system along the transport direction in a different manner. The NEGF treats the open boundaries with boundary self-energy defined by a Dirichlet to Neumann mapping, which ensures non-reflection at the device boundaries for electron waves leaving the quantum device active region. On the other hand, the Wigner equation method imposes an inflow boundary treatment for the Wigner distribution, which in contrast ensures non-reflection at the boundaries for free electron waves entering the device active region. In both cases the space-charge effect is accounted for by a self-consistent coupling with a Poisson equation. Our goals are to study how the device boundaries are treated in both transport models affects the current calculations, and to investigate the performance of both approaches in modeling the DG-MOSFET. Numerical results show mostly consistent quantum transport characteristics of the DG-MOSFET using both methods, though with higher transport current for the Wigner equation method, and also provide the current–voltage (I–V) curve dependence on various physical parameters such as the gate voltage and the oxide thickness.     

Introduction of quantum finite-size effects in the Mie's theory for a multilayered metal sphere in the dipolar approximation: Application to free and matrix-embedded noble metal clusters

A mixed classical/quantum model for calculating the optical response of free and matrix-embedded multilayered metal spheres in the dipolar approximation is presented. The conduction electrons are quantum-mechanically treated in the framework of the time-dependent local-density-approximation formalism (TDLDA), whereas the surrounding matrix, the ionic metal backgrounds and the non-metallic materials are classically described through homogeneous charge distributions or/and dielectric media. Except for the TDLDA calculations, the present formalism is completely analytical and can be applied to coated spheres with any number of metal or dielectric layers. Contrary to the previous TDLDA-based models involving an inner or/and an outer dielectric medium (one or two interfaces), all the dielectric effects (screening and absorption) are self-consistently calculated. In particular, the interband transitions and the mutual interplay between the conduction and core electrons are self-consistently treated. The deficiencies of the previous models are analyzed, and the results are compared with the classical Mie's theory, over the entire spectral range. The building-up of the classical absorption spectrum, consisting of the surface plasmon resonance and the interband transitions, is clearly observed as the cluster size increases. Received 15 March 1999 and Received in final form 11 October 1999     

Interplay of charge exchange and projectile excitation in the stopping of swift heavy ions

The electronic energy loss of a dressed ion penetrating through matter is commonly considered as being synonymous with the sum of the excitation energies of the target and the projectile in atomic collisions undergone during the passage. We show that this is not justified in projectile-ionizing collisions and discuss some consequences. Received 23 October 2002 / Received in final form 1st December 2002 Published online 18 February 2003