Applicability of the Friedberg-Lee-Zhao Method

Friedberg, Lee and Zhao (FLZ) proposed a method for effectively evaluating the eigenenergies and eigen wavefunctions of quantum systems. In this work, we study several special cases to investigate applicability of the method.Concretely, we calculate the ground-state eigenenergy of the Hellmann potential as well as the Cornell potential, and also evaluate the energies of the systems where linear term is added to the Coulomb as a perturbation. The results obtained in this method have a surprising agreement with the traditional method or the numerical results. Since the results in this method have obvious analyticity compared to that in other methods, and because of the simplicity for calculations this method can be applied to solving the Schrodinger equation and provides us a better understanding of the physical essence of the concerned systems. But meanwhile applications of the FLZ method are restricted at present, especially for certain potential forms, but due to its obvious advantages, it should be further developed.     

Second-Derivative Synchronous Fluorescence Spectroscopy for the Simultaneous Determination of Fluphenazine Hydrochloride and Nortriptyline Hydrochloride in Pharmaceutical Preparations

A rapid, simple, and highly sensitive second-derivative synchronous fluorimetric (SDSF) method has been developed for the simultaneous analysis of binary mixtures of fluphenazine hydrochloride (FLZ) and nortriptyline hydrochloride (NTP) in their co-formulated tablets. The method is based upon measurement of the native fluorescence of these drugs at constant wavelength difference (Δλ)?=?120 nm in acetic acid. The different experimental parameters affecting the fluorescence intensity of the studied drugs were carefully studied and optimized. The fluorescence-concentration plots were rectilinear over the range of 0.25–3.0 and 1–10 μg/ml for FLZ and NTP respectively, with lower detection limits (LOD) of 0.05 and 0.18 μg/ml and quantitation limits of 0.15 and 0.53 μg/ml for FLZ and NTP respectively. The proposed method was successfully applied for the determination of the studied compounds in their synthetic mixtures and in commercial co-formulated tablets. The results obtained were in good agreement with those obtained by the reference methods.     

An efficient coarse-grained approach for the electron transport through large molecular systems under dephasing environment

Dephasing effects in electron transport in molecular systems connected between contacts average out the quantum characteristics of the system, forming a bridge to the classical behavior as the size of the system increases. For the evaluation of the conductance of the molecular systems which have sizes within this boundary domain, it is necessary to include these dephasing effects. These effects can be calculated by using the D’Amato-Pastawski model. However, this method is computationally demanding for large molecular systems since transmission functions for all pairs of atomic orbitals need to be calculated. To overcome this difficulty, we develop an efficient coarse-grained model for the calculation of conductance of molecular junctions including decoherence. By analyzing the relationship between chemical potential and inter-molecular coupling, we find that the chemical potential drops stepwise in the systems with weaker inter-unit coupling. Using this property, an efficient coarse-grained algorithm which can reduce computational costs considerably without losing the accuracy is derived and applied to one-dimensional organic systems as a demonstration. This model can be used for the study of the orientation dependence of conductivity in various phases (amorphous, crystals, and polymers) of large molecular systems such as organic semiconducting materials.     

Free energy from molecular dynamics with multiple constraints

In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium constant and the reaction rate is the calculation of the free energy as a function of the reaction coordinate. Intuitively the derivative of the free energy is equal to the average force needed to constrain the reaction coordinate to a constant value, but the metric tensor effect of the constraint on the sampled phase space distribution complicates this relation. The appropriately corrected expression for the potential of mean constraint force method (PMCF) for systems in which only the reaction coordinate is constrained was published recently. Here we will consider the general case of a system with multiple constraints. This situation arises when both the reaction coordinate and the ‘hard’ coordinates are constrained, and also in systems with several reaction coordinates. The obvious advantage of this method over the established thermodynamic integration and free energy perturbation methods is that it avoids the cumbersome introduction of a full set of generalized coordinates complementing the constrained coordinates. Simulations of n-butane and n-pentane in vacuum illustrate the method.     

Solving the self-interaction problem in Kohn–Sham density functional theory: Application to atoms

In previous work, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohn–Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In this paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. We present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.     

Evolution with composition of the d-band density of states at the Fermi level in highly spin polarized Co1-xFexS2

Highly spin polarized (SP) and half-metallic ferromagnetic systems are of considerable current interest and of potential importance for spintronic applications. Recent work has demonstrated that Co1-xFexS2 is a highly polarized ferromagnet (FM) where the spin polarization can be tuned by alloy composition. Using 59Co FM-NMR as a probe, we have measured the low-temperature spin relaxation in this system in magnetic fields from 0 to 1.0 T for 0相似文献   

Dynamics of solidification in binary melts during rapid cooling II. Analysis of basic equations

In the first part of our paper we have derived a set of stochastic differential equations which describe the solidification of binary melts. The equations have been derived within the framework of the model in which the mass and heat transport and the kinetics of the phase transition is considered. In the second part of our paper we present the analysis of the set of general equations. On the basis of this analysis it will be obvious which approximations can be used for the solution of the basic equations in a particular regime of solidification. The adiabatic approximation is one of them. Another situation occurs when the thermodynamic conditions of the phase transformation change fast with time. The system not only moves away from thermodynamic equilibrium but also we can observe inertia of the system, which results in a delay of the evolution of the system respecting the steady-state regime (e.g. the nucleation processes) and the adiabatic approximation cannot be assumed. Concluding this paper, the method used in paper [13] to describe the nucleation in binary systems is presented as an example of the solution of the set of general equations in the case where the adiabatic approximation cannot be adopted.     

Dynamics of coupled field solitons: A collective coordinate approach

In this paper we consider a class of systems of two coupled real scalar fields in bidimensional space-time, with the main motivation of studying classical stability of soliton solutions using collective coordinate approach. First, we present the class of systems of the collective coordinate equations which are derived using the presented method. After that, we follow the dynamics of the coupled fields with local inhomogeneity like a delta function potential wall as well as a delta function potential well. The results of the investigation of the two coupled fields are compared to each other and the differences are discussed. The method can predict most of the characters of the interaction.     

含单负特异材料一维无序扰动周期结构中的光子局域特性研究

采用传输矩阵法研究了电磁波在由单负特异材料组成的一维无序扰动周期结构中的Anderson局域(Anderson Localization)行为,分别讨论了色散和非色散两种模型.结果发现,在对应周期结构的通带位置,无序的引入对局域长度的影响较大,而在带隙位置,影响较小,几乎可以忽略.该性质与我们曾讨论的随机结构有较明显不同.导致这种局域性质的主要原因应为,光在单负材料组成的系统中的传输主要依赖于两种单负材料间的界面.在无序扰动结构中,该界面数相对于周期结构并没有减少,因此对光的传输性质影响较小,而随机结构中     

Full counting statistics of phonon transport in disordered systems

The coherent potential approximation (CPA) within full counting statistics (FCS) formalism is shown to be a suitable method to investigate average electric conductance, shot noise as well as higher order cumulants in disordered systems. We develop a similar FCS-CPA formalism for phonon transport through disordered systems. As a byproduct, we derive relations among coefficients of different phonon current cumulants. We apply the FCS-CPA method to investigate phonon transport properties of graphene systems in the presence of disorders. For binary disorders as well as Anderson disorders, we calculate up to the 8-th phonon transmission moments and demonstrate that the numerical results of the FCS-CPA method agree very well with that of the brute force method. The benchmark shows that the FCS-CPA method achieves 20 times more speedup ratio. Collective features of phonon current cumulants are also revealed.     

Nonequilibrium Green Functions Approach to Strongly Correlated Fermions in Lattice Systems

Quantum dynamics in strongly correlated systems are of high current interest in many fields including dense plasmas, nuclear matter and condensed matter and ultracold atoms. An important model case are fermions in lattice systems that is well suited to analyze, in detail, a variety of electronic and magnetic properties of strongly correlated solids. Such systems have recently been reproduced with fermionic atoms in optical lattices which allow for a very accurate experimental analysis of the dynamics and of transport processes such as diffusion. The theoretical analysis of such systems far from equilibrium is very challenging since quantum and spin effects as well as correlations have to be treated non‐perturbatively. The only accurate method that has been successful so far are density matrix renormalization group (DMRG) simulations. However, these simulations are presently limited to one‐dimensional (1D) systems and short times. Extension of quantum dynamics simulations to two and three dimensions is commonly viewed as one of the major challenges in this field. Recently we have reported a breakthrough in this area [N. Schlünzen et al., Phys. Rev. B (2016)] where we were able to simulate the expansion dynamics of strongly correlated fermions in a Hubbard lattice following a quench of the confinement potential in 1D, 2D and 3D. The results not only exhibited excellent agreement with the experimental data but, in addition, revealed new features of the short‐time dynamics where correlations and entanglement are being build up. The method used in this work are nonequilibrium Green functions (NEGF) which are found to be very powerful in the treatment of fermionic lattice systems filling the gap presently left open by DMRG in 2D and 3D. In this paper we present a detailed introduction in the NEGF approach and its application to inhomogeneous Hubbard clusters. In detail we discuss the proper strong coupling approximation which is given by T ‐matrix selfenergies that sum up two‐particle scattering processes to infinite order. The efficient numerical implemen‐tation of the method is discussed in detail as it has allowed us to achieve dramatic performance gains. This has been the basis for the treatment of more than 100 particles over large time intervals. The numerical results presented in this paper concentrate on the diffusion in 1D to 3D lattices. We find that the expansion dynamics consist of three different phases that are linked with the build‐up of correlations. In the long time limit, a universal scaling with the particle number is revealed. By extrapolating the expansion velocities to the macroscopic limit, the obtained results show excellent agreement with recent experiments on ultracold fermions in optical lattices. Moreover we present results for the site‐resolved behavior of correlations and entanglement that can be directly compared with experiments using the recently developed atomic microscope technique. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Methods for analysing transport in disordered systems with long-range traps

The continuous time random walk (CTRW) methods and the homomorphic cluster coherent potential approximation (HCCPA) are known to be useful approximate methods for the analysis of transport between localised states in ordinary disordered systems. In order to examine their applicability to disordered systems in the presence of long-range traps, calculations of the trapping probability were performed by these methods for ordered systems containing such traps, and the results compared with those obtained by the usual coherent potential approximation. It is found that the HCCPA method is totally unreliable for such systems, and the reasons for this are discussed. The CTRW methods are found to be unreliable for quantitative results, but the results that they give have the correct qualitative behaviour.     

Chemical potential calculations in dense liquids using metadynamics

The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.     

Simulation of steady-state NMR of coupled systems using Liouville space and computer algebra methods

A series of repeated pulses and delays applied to a spin system generates a steady state. This is relatively easy to calculate for a single spin, but coupled systems present real challenges. We have used Maple, a computer algebra program to calculate one- and two-spin symbolically, and larger systems numerically. The one-spin calculations illustrate and validate the methods and show how the steady-state free precession method converges to continuous wave NMR. For two-spin systems, we have derived a general formula for the creation of double-quantum signals as a function of irradiation strength, coupling constant, and chemical shift difference. The calculations on three-spin and larger systems reproduce and extend previously published results. In this paper, we have shown that the approach works well for systems in literature. However, the formalism is general and can be extended to more complex spin systems and pulses sequences.     

Modulating 3D memristor synapse by analog spiking pulses for bioinspired neuromorphic computing

Memristor based artificial synapses have demonstrated great potential for bioinspired neuromorphic computing in recent years. To emulate synaptic functions, such as short-term plasticity and long-term potentiation/depression, square pulses or combined complex pulse groups are applied on the device. However, in biological neuron systems, the action potentials are analog pulses with similar amplitudes. Furthermore, in biological systems, the intensity of the stimulus is coded into the frequency of action potentials to modulate the weight of synapses. Toward this programming method, we applied a series of analog spiking pulses with same peaks on Ru/TiO _x /TiN 3D memristor to emulate synaptic functions, such as long-term potentiation/depression and synaptic saturation. Moreover, we demonstrated the conductance change of the device under different stimulus frequencies of analog spiking pulses and described the statistical results of conductance change value, which shows that the device conductance has a larger change value under a higher spiking frequency with identical pulse number. These results show that the analog spiking pulses can well modulate the memristor-based synaptic weight and have a great potential for bioinspired computing in the future.     

Phase Transition in Particle Systems with a Nonnegatively Defined Interaction Potential

We have obtained equations for calculating the parameters of phase transitions in particle systems with a nonnegatively defined interaction potential. The parametrized Gibbs distribution is part of the basis of our derivation. It takes the features of a non-negatively defined interaction potential into account and leads to the corresponding Bogolyubov chain of equations. Using this approach, we obtain a convenient method for finding the free energy of the system. On the basis of this method, we have studied the phase transition in a system of hard spheres and the dependence of the phase-transition temperature on the temperature of argon at high pressures.     

Activation-Like Processes at Zero Temperature

We examine the possibility that a metastable quantum state could experiment a phenomenon similar to thermal activation but at zero temperature. To do that we study the real-time dynamics of the reduced Wigner function in a simple open quantum system: an anharmonic oscillator with a cubic potential linearly interacting with an environment of harmonic oscillators. Our results suggest that this activation-like phenomenon exists indeed as a consequence of the fluctuations induced by the environment and that its associated decay rate is comparable to the tunneling rate as computed by the instanton method, at least for the particular potential of the system and the distribution of frequencies for the environment considered in this paper. However, we are not able to properly deal with the term which leads to tunneling in closed quantum systems, and a definite conclusion cannot be reached until tunneling and activation-like effects are considered simultaneously.     

Spectra of electron pair under harmonic and Debye potential

Two electron systems confined by harmonic potential is known as harmonium. Such a system has been studied for many reasons in the literature. In this work we study harmonium under Debye potential. We use higher order finite difference method for the solution of Schrodinger equation. Complete energy spectrum of harmonium and harmonium under Debye potential is studied. Debye screening length shows considerable effect on the energy levels and the radial matrix elements. The results are analysed in the light of existing results and the comparison with available results shows remarkable agreement.     

Effective Potential for the Reaction-Diffusion-Decay System

In previous work we have developed a general method for casting stochastic partial differential equations (SPDEs) into a functional integral formalism, and have derived the one-loop effective potential for these systems. In this paper we apply the same formalism to a specific field theory of considerable interest, the reaction-diffusion-decay system. When this field theory is subject to white noise we can calculate the one-loop effective potential (for arbitrary polynomial reaction kinetics) and show that it is one-loop ultraviolet renormalizable in 1, 2, and 3 space dimensions. For specific choices of interaction terms the one-loop renormalizability can be extended to higher dimensions. We also show how to include the effects of fluctuations in the study of pattern formation away from equilibrium, and conclude that noise affects the stability of the system in a way which is calculable.     

Vacuum subdynamics in large quantum systems

We present a constructive procedure to deal with large quantum systems in the thermodynamic limit. Starting with a discrete spectrum, we perform a complete decomposition of the evolution into one-dimensional subdynamics. We then go to the limit of a continuous spectrum after collecting them into global subdynamics of given degrees of correlation. Previously obtained results for the vacuum subdynamics are justified. The procedure is applied to the problem of potential scattering.It is a privilege for the authors to dedicate this paper to Prof. I. Prigogine. They are both genuine offspring of the Brussels school. As such, most of the ideas they profess owe their inspiration to I. P., their mentor, colleague, and friend through fascinating teaching, stimulating discussions, and illuminating speculations, but they take full responsability for their obvious mistakes, pernicious misconceptions, and malignant deviations from the orthodoxy they have modestly helped to create.