Finite-field calculations of molecular polarizabilities using field-induced polarization functions: second- and third-order perturbation correlation corrections to the coupled Hartree-Fock polarizability of H2O

Ordinary Rayleigh-Schrödinger perturbation theory with Møller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. [2/1] Padé approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced 1s1p2d/1p polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using [2/1] Padé approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.     

Travelling Waves for a Density Dependent Diffusion Nagumo Equation over the Real Line

We consider the density dependent diffusion Nagumo equation, where the diffusion coefficient is a simple power function. This equation is used in modelling electrical pulse propagation in nerve axons and in population genetics (amongst other areas). In the present paper, the δ-expansion method is applied to a travelling wave reduction of the problem, so that we may obtain globally valid perturbation solutions (in the sense that the perturbation solutions are valid over the entire infinite domain, not just locally; hence the results are a generalization of the local solutions considered recently in the literature). The resulting boundary value problem is solved on the real line subject to conditions at z → ±∞. Whenever a perturbative method is applied, it is important to discuss the accuracy and convergence properties of the resulting perturbation expansions. We compare our results with those of two different numerical methods (designed for initial and boundary value problems, respectively) and deduce that the perturbation expansions agree with the numerical results after a reasonable number of iterations. Finally, we are able to discuss the influence of the wave speed c and the asymptotic concentration value α on the obtained solutions. Upon recasting the density dependent diffusion Nagumo equation as a two-dimensional dynamical system, we are also able to discuss the influence of the nonlinear density dependence (which is governed by a power-law parameter m) on oscillations of the travelling wave solutions.     

Biorthogonal quantum criticality in non-Hermitian many-body systems

We develop the perturbation theory of the fidelity susceptibility in biorthogonal bases for arbitrary interacting non-Hermitian many-body systems with real eigenvalues. The quantum criticality in the non-Hermitian transverse field Ising chain is investigated by the second derivative of the ground-state energy and the ground-state fidelity susceptibility. We show that the system undergoes a second-order phase transition with the Ising universal class by numerically computing the critical points and the critical exponents from the finite-size scaling theory. Interestingly, our results indicate that the biorthogonal quantum phase transitions are described by the biorthogonal fidelity susceptibility instead of the conventional fidelity susceptibility.     

广义Boussinesq方程的同伦映射近似解

研究了一个广义非线性Boussinesq方程. 利用同伦映射方法,首先构造了相应的同伦变换;其次选取了适当的初始近似;然后用同伦映射方法得到了孤立子波近似解;最后得到了微扰渐近表示式. 关键词： Boussinesq方程 非线性 孤立子 近似方法     

时变软阈值法在纳秒脉冲信号去噪中的应用

 对工程上常用的几种小波进行了分析,通过比较选定双正交小波为纳秒脉冲信号分析的母波,根据纳秒脉冲放电时产生的电磁干扰的特点提出基于多尺度分析的时变软阈值法,并对纳秒脉冲信号进行去噪处理。用Matlab自带的doppler波形和方波发生器产生的上升沿小于1 ns的方波对此方法进行检验,结果表明时变软阈值法明显优于传统的固定软阈值法。     

Hartree-Fock基矢下第一性原理的多体微扰理论计算

从现实核力出发（手征有效场论N3LO）,应用多体微扰理论对一些双幻核进行计算。借助相似重整化群理论对手征有效场论核力进行"软化"处理。在Hartree-Fock基矢下对有效哈密顿量进行多体微扰理论计算,对能量的修正计算到第三阶,对波函数微扰修正到第二阶。利用反对称化的Goldstone图对波函数进行展开,进而对单体密度进行修正,从单体密度出发对原子核半径进行计算。与实验数据进行对比,给出了很好的计算结果。Starting from chiral N3LO, we have applied many-body perturbation theory (MBPT) to the structure of spherical, doubly closed-shell nuclei. The two-body N3LO interaction is softened by a similarity renormalization group transformation. The MBPT calculations are performed within the Hartree-Fock (HF) bases. Higher-order corrections in the HF basis are small relative to the leading-order perturbative result. Corrections up to the third order in energy and up to the second order in wave function are evaluated. Using the anti-symmetrized Goldstone diagram expansions of the wave function, we directly correct the one-body density for the calculation of the radius. Our results are in very good agreement with experimental data.     

On the stability of periodic solutions of the generalized Benjamin-Bona-Mahony equation

We study the stability of a four-parameter family of spatially periodic traveling wave solutions of the generalized Benjamin-Bona-Mahony equation under two classes of perturbations: periodic perturbations with the same periodic structure as the underlying wave, and long wavelength localized perturbations. In particular, we derive necessary conditions for spectral instability under perturbation for both classes of perturbations by deriving appropriate asymptotic expansions of the periodic Evans function, and we outline a theory of nonlinear stability under periodic perturbations based on variational methods which effectively extends our periodic spectral stability results.     

Quasilinearization method: Nonperturbative approach to physical problems

The general properties of the quasilinearization method (QLM), particularly its fast quadratic convergence, monotonicity, and numerical stability, are analyzed and illustrated on different physical problems. The method approaches the solution of a nonlinear differential equation by approximating the nonlinear terms by a sequence of linear ones and is not based on the existence of a small parameter. It is shown that QLM gives excellent results when applied to different nonlinear differential equations in physics, such as Blasius, Lane-Emden, and Thomas-Fermi equations, as well as in computation of ground and excited bound-state energies and wave functions in quantum mechanics (where it can be applied by casting the Schrödinger equation in the nonlinear Riccati form) for a variety of potentials most of which are not treatable with the help of perturbation theory. The convergence of the QLM expansion of both energies and wave functions for all states is very fast and the first few iterations already yield extremely precise results. The QLM approximations, unlike the asymptotic series in perturbation theory and 1/N expansions, are not divergent at higher orders. The method sums many orders of perturbation theory as well as of the WKB expansion. It provides final and accurate answers for large and infinite values of the coupling constants and is able to handle even supersingular potentials for which each term of the perturbation series is infinite and the perturbation expansion does not exist.     

A many-electron perturbation theory study of the hexagonal boron nitride bilayer system*

In this article we explore methods to reduce the computational cost in many-electron wave function expansions including explicit correlation and compact one-electron basis sets for the virtual orbitals. These methods are applied to the calculation of the interlayer binding energy of the h-BN bilayer system. We summarize the optimized interlayer distances as well as their binding energies for various stacking faults on different levels of theory including second-order Møller-Plesset perturbation theory and the random phase approximation. Furthermore, we investigate the asymptotic behavior of the binding energy at large interlayer separation and find that it decays as D^-4 in agreement with theoretical predictions, where D is the interlayer distance.     

Scalar charged particle in the Lorentz gauge

Relativistic quantum mechanics leads to the specification of initial and final conditions for the wave amplitudes and electromagnetic potentials. The interaction between one scalar charged particle and the electromagnetic field has previously been solved by perturbation expansions in the Coulomb gauge. Here the theory is extended to the Lorentz gauge, which requires a different set of initial or final conditions on the potentials.     

Controlling spatio-temporal chaos via small external forces

The spatio-temporal chaos in the system described by a one-dimensional nonlinear-drift wave equation is controlled by directly adding a periodic force with appropriately chosen frequencies. By dividing the solution of the system into a carrier steady wave and its perturbation, we find that the controlling mechanism can be explained by a slaving principle. The critical controlling time for a perturbation mode increases exponentially with its wave number.     

On the modulation equations and stability of periodic generalized Korteweg–de Vries waves via Bloch decompositions

In this paper, we consider the relation between Evans-function-based approaches to the stability of periodic travelling waves and other theories based on long-wavelength asymptotics together with Bloch wave expansions. In previous work it was shown by rigorous Evans function calculations that the formal slow modulation approximation resulting in the linearized Whitham averaged system accurately describes the spectral stability to long-wavelength perturbations. To clarify the connection between Bloch-wave-based expansions and Evans-function-based approaches, we reproduce this result without reference to the Evans function by using direct Bloch expansion methods and spectral perturbation analysis. One of the novelties of this approach is that we are able to calculate the relevant Bloch waves explicitly for arbitrary finite-amplitude solutions. Furthermore, this approach has the advantage of being applicable in the more general multi-periodic setting where no conveniently computable Evans function has yet been devised.     

Cumulants in perturbation expansions for non-equilibrium field theory

The formulation of perturbation expansions for a quantum field theory of strongly interacting systems in a general non-equilibrium state is discussed. Non-vanishing initial correlations are included in the formulation of the perturbation expansion in terms of cumulants. The cumulants are shown to be the suitable candidate for summing up the perturbation expansion. Also a linked-cluster theorem for the perturbation series with cumulants is presented. Finally, a generating functional of the perturbation series with initial correlations is studied. We apply the methods to a simple model of a fermion-boson system.     

Instanton-centred expansions and elimination of zero modes

A general method of saddle-point expansions proposed on a basis of simple geometrical ideas allows us to avoid zero modes and develop a perturbation theory around a degenerate classical solution. Application to the Yang-Mills theory results in an instanton-centered perturbation theory in which the gluon propagator reduces to the scalar one. The BRST symmetry is extended to the instanton sector.     

Scalar particles in a narrow-band periodic potential

A system of an infinite number of spinless particles in a narrow-band periodic potential is treated. The dimension of the space is arbitrary, the tight-binding approximation is used, and it is assumed that the filling fraction is nearly one electron per atom. After a preliminary discussion of the Hartree approximation, the full Schrödinger equation is considered and a rigorous spectral perturbation theory in the kinetic energy term is set up. To get rid of the lack of relative boundedness of this perturbation, a vacuum state is constructed and its energy renormalized to zero, and passage is made to an excitonic representation in which the quasiparticles appear naturally as local perturbations of the vacuum. In this representation, relative boundedness is recovered and Rayleigh-Schrödinger expansions can be used to find cluster expansions for all local observables.     

Nonstationary Theory of Perturbations for Open-Shell Atoms in the Hartree–Fock Approximation

For a multielectron open-shell system exposed to an external time-dependent perturbation, the Hartree–Fock nonstationary equations are obtained in terms of density operators. Using them as a basis, equations of nonstationary coupled perturbation theory are suggested in orbital representation within the framework of the two-operator variant of the Roothaan method for an open shell. The perturbation theory corrections to the orbitals have been found in the form of expansions in unperturbed orbitals which are assumed to be calculated in the LCAO approximation in the basis of Slater-type atomic orbitals. The dynamic polarizability of open-shell atoms of substances from Li to F and Sc has been calculated as an even-power series of the frequency of incident radiation.