单电子杨氏双缝及多缝衍射的路径积分讨论

利用量子力学的Feynnaan路径积分表述形式对单电子双缝及多缝衍射的强度分布进行了详细推算．在远场近似下,得出了自由电子经狭缝衍射后在观测屏上的概率分布函数,结果与光波的Fraunhofer衍射一致,并对其物理图像进行了阐释。     

Path integrals and lower bounds for density matrices

Feynman has established a variational principle for the coordinate space representation of the canonical density matrix. It uses real trial actions in place of the actual real action. This principle is extended by dividing the original temperature interval, using matrix multiplication, and trial actions that depend on the end points. The result is a series of better lower bounds. A detailed analysis is made of the soluble harmonic oscillator case using free particle and mean path trial actions.Work supported by a grant from the National Science Foundation.     

Path Integrals for a Class of P-Adic Schrödinger Equations

The theme of doing quantum mechanics on all Abelian groups goes back to Schwinger and Weyl. If the group is a vector space of finite dimension over a non-Archimedean locally compact division ring, it is of interest to examine the structure of dynamical systems defined by Hamiltonians analogous to those encountered over the field of real numbers. In this Letter, a path integral formula for the imaginary time propagators of these Hamiltonians is derived.     

Complete reduction of integrals in two-loop five-light-parton scattering amplitudes

We reduce all the most complicated Feynman integrals in two-loop five-light-parton scattering amplitudes to basic master integrals, while other integrals can be reduced even easier. Our results are expressed as systems of linear relations in the block-triangular form, very efficient for numerical calculations. Our results are crucial for complete next-to-next-to-leading order quantum chromodynamics calculations for three-jet, photon, and/or hadron production at hadron colliders. To determine the block-triangular relations, we develop an efficient and general method, which may provide a practical solution to the bottleneck problem of reducing multiloop multiscale integrals.     

Fresnel Type Path Integral for the Stochastic Schrödinger Equation

A path integral representation is obtained for the stochastic partial differential equation of Schrödinger type arising in the theory of open quantum systems subject to continuous nondemolition measurement and filtering, known as the a posteriori or Belavkin equation. The result is established by means of Fresnel-type integrals over paths in configuration space. This is achieved by modifying the classical action functional in the expression for the amplitude along each path by means of a stochastic Itô integral. This modification can be regarded as an extension of Menski's path integral formula for a quantum system subject to continuous measurement to the case of the stochastic Schrödinger equation.     

High-temperature exchange third virial coefficient for hard spheres via an asymptotic method for path integrals

The exchange part of the third cluster integral can be divided into two parts:b ₃(exch-1), which arises from the exchange of two particles, andb ₃(exch-2), which arises from the cyclic exchange of all three particles. The first few terms ofb ₃(exch-1) are calculated by arguing thatb ₃(exch-1) =-[9a³/(4³)]b₂(exch)[1 + O(/a)], whereb ₂(exch) is the exchange second cluster integral, is the thermal de Broglie wavelength, anda is the hardsphere diameter. The first three terms ofb ₃(exch-2) are calculated by writing it in path integral form and expanding about the shortest path.     

Determination of consistent semiempirical one-centre integrals based on coupled-cluster theory

ABSTRACT

We examine the one-centre integrals used in semiempirical molecular orbital theory, for the elements H–Ne. The currently used parameters do not provide good estimates for the relative energies of ionised states of atoms. Directly calculating the one-electron integrals U _ss and U _pp with coupled-cluster theory and fitting the two-electron repulsion integrals G _ss and G _pp to accurate coupled-cluster ionisation curves improves this behaviour. Since all the remaining parameters can be derived from these, the number of fitted variables is reduced from seven to two. The two-parameter model provides qualitative agreement with coupled-cluster theory for all ionisation potentials (IPs) and the principal electron affinity (EA). To obtain quantitative agreement for the principal IP and EA, U _ss and U _pp are included as variables in a four-parameter model. We discuss the new parameters and implications for the development of new, consistent semiempirical Hamiltonians.     

Functional integrals in the statistical theory of turbulence and the burgers model equation

The functional integrals appearing in master equations for turbulent flow of an incompressible fluid and for the Burgers model equation are treated. A possible way is described to define the integration properly and related problems are discussed. For the simple example of the Burgers model equation of turbulence some results are presented.     

Optimal multigrid algorithms for the massive Gaussian model and path integrals

Multigrid algorithms are presented which, in addition to eliminating the critical slowing down, can also eliminate the volume factor. The elimination of the volume factor removes the need to produce many independent fine-grid configurations for averaging out their statistical deviations, by averaging over the many samples produced on coarse grids during the multigrid cycle. Thermodynamic limits of observables can be calculated to relative accuracy _r in justO( _r ^-2 ) computer operations, where _r is the error relative to the standard deviation of the observable. In this paper, we describe in detail the calculation of the susceptibility in the one-dimensional massive Gaussian model, which is also a simple example of path integrals. Numerical experiments show that the susceptibility can be calculated to relative accuracy _r in about 8 _r ^-2 random number generations, independent of the mass size.     

Schwinger’s action principle,supersymmetry and path integrals

We use Schwinger’s action principle in quantum mechanics to obtain the quantisation from Lagrangian for the fermionic variables, as well as when it contains auxiliary coordinates. We illustrate this with a supersymmetric Lagrangian which naturally includes auxiliary variables. We further show that the action principle also leads to Feynman’s path integral quantisation, which is aesthetically pleasing.     

Double exponential transformation for computing three-center nuclear attraction integrals

ABSTRACT

Three-center nuclear attraction integrals, which arise in density functional and ab initio calculations, are one of the most time-consuming computations involved in molecular electronic structure calculations. Even for relatively small systems, millions of these laborious calculations need to be executed. Highly efficient and accurate methods for evaluating molecular integrals are therefore all the more vital in order to perform the calculations necessary for large systems. When using a basis set of B functions, an analytical expression for the three-center nuclear attraction integrals can be derived via the Fourier transform method. However, due to the presence of the highly oscillatory semi-infinite spherical Bessel integral, the analytical expression still remains problematic. By applying the S transformation, the spherical Bessel integral can be converted into a much more favorable sine integral. In the present work, we then apply two types of double exponential transformations to the resulting sine integral, which leads to a highly efficient and accurate quadrature formula. This method facilitates the approximation of the molecular integrals to a high predetermined accuracy, while still keeping the calculation times low. The fast convergence properties analyzed in the numerical section illustrate the advantages of the method.     

Path integrals for the quantum microcanonical ensemble

Path integral representations for the quantum microcanonical ensemble are presented. In the quantum microcanonical ensemble, two operators are of primary interest. First, rhoinsertion mark=delta(E-Hinsertion mark) corresponds to the microcanonical density matrix and can be used to calculate expectation values. Second, Ninsertion mark=Theta(E-Hinsertion mark) can give the number of states with energy E(n) and Theta(x,x('),E)=. A path integral formalism leads to exact integral representations for Omega(x,x('),E) and Theta(x,x('),E). We present both phase space and configuration space forms. For simple systems, such as the free particle and harmonic oscillator, exact solutions are possible. For more complicated systems, expansion schemes or numerical evaluations are required. A perturbative calculation and numerical integration results are presented for the quantum anharmonic oscillator.     

Convergence of spherical harmonic expansions for the evaluation of hard-sphere cluster integrals

ForN particles (N>2), by means of a spherical harmonic expansion of Silverstone and Moats, a 3N-dimensional cluster may be reduced to 2N+1 trivial integrals andN–1 interesting integrals. For hard spheres, theN–1 interesting integrals are products of polynomials integrated between binomial bounds. With simple clusters, closed forms are obtained; for more complex clusters, infinite series inl (ofY _lm ) appear. It is here shown for representative cases that these series converge exponentially rapidly, the leading pair of terms accounting for all but a few tenths of a percent of the total cluster integral.     

A general formula for analytic reduction of multi-loop tensor Feynman integrals

We prove a general formula for analytic reduction of tensor integrals which appear in calculations of multi-loop Feynman diagrams in quantum field theory models.     

Master integrals for four-loop massless propagators up to weight twelve

We evaluate a Laurent expansion in dimensional regularization parameter ?=(4−d)/2 of all the master integrals for four-loop massless propagators up to weight twelve, using a recently developed method of one of the present coauthors (R.L.) and extending thereby results by Baikov and Chetyrkin obtained at weight seven. We observe only multiple zeta values in our results. Therefore, we conclude that all the four-loop massless propagator integrals, with any integer powers of numerators and propagators, have only multiple zeta values in their epsilon expansions up to weight twelve.     

Calculation of magnetic multipole moment integrals using translation formulas for Slater-type orbitals

Using translation formulas for Slater type orbitals (STO’s) the infinite series through the overlap integrals are derived for the magnetic multipole moment integrals. By the use of the derived expressions the magnetic multipole moment integrals, therefore, the magnetic properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of 10⁻⁵ for the computer results is obtained in the case 2 ^p -pole magnetic moment integrals for 1 ≤ v ≤ 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.