Electromagnetic volume scattering in the half-space: a moment-method analysis without Sommerfeld integrals or their approximations

Abstract

Traditionally, in moment-method analyses of electromagnetic scattering, the elements of the impedance matrix are calculated as convolutions of the basis elements with the appropriate dyadic Green's function. However, for scattering in the half-space, the vertical and azimuthal copolar terms of the Green's function require evaluation of Sommerfeld integrals which are computationally burdensome. In this paper, it is shown that, in populating the impedance matrix for the half-space problem, evaluation of Sommerfeld integrals is, in fact, not necessary. For monochromatic excitation, the plane-wave expansion of the scattered field constitutes a Fourier transform, in the horizontal plane, of a vector spectral function. This vector function results from the convolution, in the vertical dimension, of the respective angular spectra of the Green's function and the equivalent current. On application of the moment method, through the Weyl identity, the impedance-matrix elements corresponding to the singular terms of the Green's function are convolutions in the horizontal plane of spherical potentials, and Fourier transforms of scalar spectral functions. These scalar functions are derived from the basis elements and, with a judicious choice of basis, they are well behaved and of compact support, and consequently their Fourier transforms can be computed as FFTs.     

Quantum Mechanics of H-Atom from Path Integrals

The quantum mechanical Coulomb problem in two and three dimensions is solved completely in terms of path integrals. We derive the integral representations for the Green's functions in configuration space and recover the wave functions from factorized residues.     

结合n模式表示势的含时密度矩阵重正化群求解激发态非辐射衰减速率：理论形式和在薁分子中的应用

本文提出一种来计算多原子分子包含Franck-Condon区势能面非谐效应的无辐射衰减速率的方法. 这种方法结合了n模式表示法,通过构造第一性势能面和近乎精确的含时密度矩阵重正化群法(TD-DMRG),来模拟量子动力学过程. 另外,在TD-DMRG 的框架下,进一步发展了计算末态分辨的速率常数的算法,它对于分析每个振动模式对于跃迁过程的贡献十分有用. 本文采用这种方法研究了考虑基态势能面非谐性后的薁分子的内转换过程. 结果表明,即使对这个半刚性的分子,模式内的非谐性也能够显著的提高内转换速率;在考虑双模式的耦合之后,速率会进一步增加. 其原因是由于C-H振动的黄昆因子接近于0,其在简谐势能面上无法对内转换做出贡献,而非谐性打开了C-H振动接受电子能量的能力.     

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

A new, accurate, global, mass-independent, first-principles potential energy surface (PES) is presented for the ground electronic state of the water molecule. The PES is based on 2200 energy points computed at the all-electron aug-cc-pCV6Z IC-MRCI(8,2) level of electronic structure theory and includes the relativistic one-electron mass-velocity and Darwin corrections. For H₂¹⁶O, the PES has a dissociation energy of D₀ = 41 109 cm⁻¹ and supports 1150 vibrational energy levels up to 41 083 cm⁻¹. The deviation between the computed and the experimentally measured energy levels is below 15 cm⁻¹ for all the states with energies less than 39 000 cm⁻¹. Characterization of approximate vibrational quantum numbers is performed using several techniques: energy decomposition, wave function plots, normal mode distribution, expectation values of the squares of internal coordinates, and perturbing the bending part of the PES. Vibrational normal mode labels, though often not physically meaningful, have been assigned to all the states below 26 500 cm⁻¹ and to many more above it, including some highly excited stretching states all the way to dissociation. Issues to do with calculating vibrational band intensities for the higher-lying states are discussed.     

Slave bosons in radial gauge: A bridge between path integral and Hamiltonian language

We establish a correspondence between the resummation of world lines and the diagonalization of the Hamiltonian for a strongly correlated electronic system. For this purpose, we analyze the functional integrals for the partition function and the correlation functions invoking a slave boson representation in the radial gauge. We show in the spinless case that the Green's function of the physical electron and the projected Green's function of the pseudofermion coincide. Correlation and Green's functions in the spinful case involve a complex entanglement of the world lines which, however, can be obtained through a strikingly simple extension of the spinless scheme. As a toy model we investigate the two-site cluster of the single impurity Anderson model which yields analytical results. All expectation values and dynamical correlation functions are obtained from the exact calculation of the relevant functional integrals. The hole density, the hole auto-correlation function and the Green's function are computed, and a comparison between spinless and spin 1/2 systems provides insight into the role of the radial slave boson field. In particular, the exact expectation value of the radial slave boson field is finite in both cases, and it is not related to a Bose condensate.     

Quantum Theory of Solid State Plasma Dielectric Response

We review the quantum mechanical derivation of the random phase approximation (RPA) for solid state plasmas, starting from the Hamilton equations for canonically paired “second quantized” creation and annhilation field operators of interacting quantum many‐body systems. Discussing variational differentiation, the coupled equations of motion for the quantum field operators are derived. The concept of Green's functions is reviewed and interpreted, first for retarded Green's functions, and their equations of motion are developed from the equations of motion for the field operators. Thermodynamic Green's functions are discussed, and their periodicity/antiperiodicity properties in imaginary time are carefully examined with discussion of Matsubara Fourier series and representation in terms of a spectral weight function. The analytic continuation from imaginary time to real time is treated. Finally, we define nonequilibrium Green's functions and discuss the linearized timedependent Hartree approximation leading to the random phase approximation. An interesting application to the case of Graphene in a perpendicular magnetic field is discussed in detail, along with applications to normal systems, in terms of attendant phenomenology involving electron‐hole pair excitations and plasmons (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Exact Green's function for rectangular potentials and its application to quasi-bound states

In this work we calculate the exact Green's function for arbitrary rectangular potentials. Specifically we focus on Green's function for rectangular quantum wells enlarging the knowledge of exact solutions for Green's functions and also generalizing and resuming results in the literature. The exact formula has the form of a sum over paths and always can be cast into a closed analytic expression. From the poles and residues of the Green's function the bound states eigenenergies and eigenfunctions with the correct normalization constant are obtained. In order to show the versatility of the method, an application of the Green's function approach to extract information of quasi-bound states in rectangular barriers, where the standard analysis of quantum amplitudes fail, is presented.     

Mixing of meson, hybrid, and glueball states

An effective QCD Hamiltonian is constructed with the aid of the background perturbation theory and relativistic Feynman-Schwinger path integrals for Green's functions. The resulting spectrum displays mass gaps of about 1 GeV when an additional valence gluon is added to the bound state. The mixing of meson, hybrid, and glueball states is defined in two ways—through generalized Green's functions and through a modified Feynman diagram technique—giving similar answers. Results for mixing matrix elements are numerically not large (around 0.1 GeV) and agree with earlier analytic estimates and lattice simulations.     

Numerical evaluation of the one-loop effective action in static backgrounds with spherical symmetry

The problem of evaluating the one-loop quantum corrections to the energy of classical solution is ubiquitous in elementary particle physics. In many cases already the classical solution is known only numerically so that methods based on exact wave functions for the quantum excitations cannot be applied. We propose here a numerical method based on the use of Euclidean Green's functions which allows to extract the finite parts after Lorentz covariant regularization and renormalization.     

利用海洋环境噪声估计海流流速

为了观测海流在短时间尺度上的变化,基于被动声层析原理,提出了一种利用浅海海洋环境噪声估计海流流速的方法.通过波束形成增加噪声互相关函数的能量积累,从环境噪声互相关函数提取出两个水平阵列间的经验格林函数,利用经验格林函数的时间到达结构反演阵列间的浅海海流流速.海上实验数据处理结果表明,该方法提取了2h时间平均的经验格林函...     

Bound and unbound rovibrational states of the methane-argon dimer

ABSTRACT

Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface [Y.N. Kalugina, S.E. Lokshtanov, V.N. Cherepanov, and A.A. Vigasin, J. Chem. Phys. 144, 054304 (2016)], variational rovibrational computations, and detailed symmetry considerations within the molecular symmetry group of this floppy complex as well as within the point groups corresponding to the local minimum structures. The computed (ro)vibrational states up to and beyond the dissociation asymptote are characterised using two limiting models: the rigidly rotating molecule's model and the coupled-rotor model of the rigidly rotating methane and an argon atom orbiting around it.     

Kinetic Green's functions

It is shown that the theory of kinetic Green's functions coincides completely with the theory of vacuum Green's functions after the choice of the operatorO ^?1 in its overall part. An expression for the energy of the system is obtained directly in terms of the mass operators. An equation is given that is a generalization of the Boltzmann equation and has the same mathematical structure.     

Double-cut of scattering amplitudes and Stokes' Theorem

We show how Stokes' Theorem, in the fashion of the Generalised Cauchy Formula, can be applied for computing double-cut integrals of one-loop amplitudes analytically. It implies the evaluation of phase-space integrals of rational functions in two complex-conjugated variables, which are simply computed by an indefinite integration in a single variable, followed by Cauchy's Residue integration in the conjugated one. The method is suitable for the cut-construction of the coefficients of 2-point functions entering the decomposition of one-loop amplitudes in terms of scalar master integrals.     

各向异性介质三维电磁响应模拟的Ho-GEBA算法

本文基于积分方程法研究并建立了一种模拟横向同性介质中任意各向异性异常 体三维电磁响应的高阶广义扩展Born近似(Ho-GEBA)算法. 首先利用逐次迭代技术给出积分方程的广义级数展开解, 为保证其收敛性, 引入一种各向异性条件下满足压缩映射的迭代算子. 然后利用异常体区域分解技术, 并结合扩展Born近似原理, 得到各向异性介质三维电磁响应的Ho-GEBA解. 为提高效率, 计算过程中采用并矢Green函数的解析表达式. 最后通过数值计算实例对比验证了本文算法的有效性. 关键词： 高阶广义扩展Born近似 积分方程 电磁模拟 解析Green函数     

Estimates of general Mayer graphs. I: Construction of upper bounds for a given graph by means of sets of subgraphs

A large number of physical quantities (thermodynamic and correlation functions, scattering amplitudes, intermolecular potentials, etc. ...) can be expressed as sums of an infinite number of multiple integrals of the following type: $$\Gamma \left( {x_1 ,. . . , x_n } \right) = \int {\prod {f_L \left( {x_{i,} x_j } \right)dx_{n + 1} . . . dx_{n + k} } }$$ These are called Mayer graphs in statistical mechanics, Feynman graphs in quantum field theory, and multicenter integrals in quantum chemistry. We call themn-graphs here. In a preceding note [Physics Letters 62A:295 (1977)], we have proposed a new estimation method which provides upper bounds for arbitraryn-graphs. This article is devoted to developing in detail the foundations of this method. As a first application, we prove that all virial coefficients of polar systems are finite. More generally, we show on some examples that our estimation method can givefinite upper bounds forn-graphs occurring in the perturbative developments of thermodynamic functions of neutral, polar, and ionized gases and of Green's functions of Euclidean quantum field theories (thus improving Weinberg's theorem), as also in variational approximations of intermolecular potentials. Our estimation method is based on the Hölder inequality which is an improvement over the mean value estimation method, employed by Riddell, Uhlenbeck, and Groeneveld, except for the hard-sphere gas, where both methods coincide. The method is applied so far only to individual graphs and not to thermodynamic functions.     

人为扰动的模型势函数及其动力学特征

目前,结合高精度从头算方法和全维量子动力学计算,对四原子气相反应,理论计算可以获得与实验结果完全一致的结果。一般情况下,一个精确的量子动力学模拟需要一个精确的势能面,但是在实际的计算当中,势能面的拟合误差是不可避免的。在本文中,我们考察了在模型势能面外加各种扰动时的动力学反应行为,在2维的势能面上进行了量子动力学计算。反应速率常数对近反应能垒区域或最小能量反应路径上的干预是较为敏感的,但是在势能面上的其它地方加入的外加干扰对反应速率影响不大。本文给出一个比较重要的和比较简单的结论,在量子动力学模拟中,在精确的势能面上增加相关的扰动,会帮助我们更深入地理解给定类型的反应,对于一个特定体系,其精确势能面上可以作为一个模型体系研究。     

Quasiclassical calculation of the chemical reaction Ba+CH3I

This paper reports the quasiclassical trajectory (QCT) calculations on extended London–Eyring–Polanyi–Sato (LEPS) potential energy surface (PES) for the reaction of Ba atom with CH₃I. In the calculations, the Sato parameters needed in construction of the reaction PES are obtained from simulation of experimental results of BaI product vibrational distributions. The parameters obtained are further tested by comparison of the calculated BaI vibrational distributions with another research group's experimental results at different collision energy. In addition, the reaction cross-section versus collision energy, product BaI angular distribution and alignment are obtained by QCT calculations on the PES. The possible reaction configurations are also discussed upon the calculations.     

Path integral treatment for relativistic particles in external fields and quantized plane wave

The dynamics of relativistic particles of spin 0 and 1/2, interacting with an external electromagnetic field and a quantized plane wave, is studied using the path integral framework. We take advantage of the existing properties of the interaction to introduce a delta functional in order to calculate Green's functions. This simply reduces the problem to two coupled oscillators. The energy spectrum and wave functions are calculated for the spin 0 case and the analogy with Jaynes‐Cummings model is made to derive the energy spectrum for the spin 1/2 case.     

Impurity binding energies in quantum dots with parabolic confinement

We present an effective numerical procedure to calculate the binding energies and wave functions of the hydrogen-like impurity states in a quantum dot (QD) with parabolic confinement. The unknown wave function was expressed as an expansion over one-dimensional harmonic oscillator states, which describes the electron's movement along the defined z-axis. Green's function technique used to obtain the solution of Schredinger equation for electronic states in a transverse plane. Binding energy of impurity states is defined as poles of the wave function. The dependences of the binding energy on the position of an impurity, the size of the QD and the magnetic field strength are presented and discussed.