Renormalization of relativistic self-consistent Hartree-Fock approximation

The renormalization of the relativistic self-consistent Hartree-Fock approximation is restudied. It is shown that the renormalization procedure suggested by Bielajew and Serot can be greatly simplified and the renormalization achieved in a way no more complicated than that of the relativistic self-consistent Fock approximation, if the parameters in the counterterms are allowed to be density-dependent and the renormalization of the tadpole self-energy is treated appropriately. A transformation relation between the four- and three-dimensional representation of the baryon self-energy is presented and a self-consistent Hartree-Fock scheme different from that considered by Bielajew and Serot studied. The renormalized integral equations for the baryon self-energy which includes effects from the Dirac sea are reformulated in a three-dimensional form. Explicit expressions are derived. Received: 29 August 1997 / Revised version: 30 April 1998     

The generator coordinate representation in an natural state formalism

The generator coordinate method for bound states is reformulated using the classical Fredholm theory of linear integral equations. A natural state formalism is developed to investigate the properties of the variational Hill-Wheeler equations. A generator coordinate representation of the one-dimensional harmonic oscillator is worked out analytically.     

On the relation between the wave aberration function and the phase transfer function for an incoherent imaging system with circular pupil

The consideration is carried out in its general formulation: the wave aberration function is represented in terms of classical aberrations (the Zernike polynomials), the phase transfer function (argument of the complex optical transfer function) is defined by a chain of transformations originating from the generalized pupil function. Quasi-analytical quadrature formulas are derived that link the optical transfer function and the phase transfer function with the aberration terms. It is shown that the phase transfer function contains information on the odd-order aberrations, which can be retrieved from coefficients to the Taylor expansion of the derived quadrature relation. Received 16 June 2001     

The topological structure of vortex in BEC

We find that there exists an elementary topological current in Bose-Einstein condensation. Based on the -mapping topological current theory, the implicit function theorem and the Taylor expansion, the topological structure of vortex lines is detailed in the neighborhoods of the bifurcation points of the condensate wave function. Received: 9 April 1998 / Revised: 28 August 1998 / Accepted: 31 August 1998     

Parameterized effective potential for molecules and its optimization in the single-determinant approximation

A parameterized effective potential for molecules is developed in which the Coulomb and exchange parts of the Hartree-Fock potential are expressed in terms of the electron-nucleus interaction potential. Within the framework of the single-determinant approximation, equations for determining the parameters of the effective potential and of the finite basis set are obtained. In contrast to the equations of the Hartree-Fock method, the solution procedure for the equations for the parameterized effective potential does not require self-matching of the orbital expansion coefficients in terms of the basis set functions. Using the calculation of the ground state energy of diatomic hydrides as an example, the dependence of the effective potential parameters on the number of particles in the system is analyzed in detail. Based on this analysis, a simple two-parameter model is proposed. The results of calculations in terms of this model deviate from those obtained by the precision Hartree-Fock method by 0.02–0.06%.     

A pseudopotential study of molecular spectroscopy in rare gas matrices: absorption of NO in argon

We present a pseudopotential method to study the absorption spectroscopy of NO in an argon matrix modeled by a large albeit finite cluster. The excited states of NO are described with the virtual orbitals of a NO⁺ Hartree-Fock calculation plus a core-polarization operator to account for the electron-NO⁺ correlation. The argon atoms of the matrix are replaced by pseudopotentials for the repulsive contributions and core-polarization operators to account for matrix polarization and correlation with the excited electron. The model is shown to account for the matrix-induced transition shifts and also for the cut-off of the Rydberg series for n >3 reported in absorption experiments from the ground state. Received: 6 March 1998 / Revised: 1st June 1998 / Accepted: 16 June 1998     

Hartree-fock equations for atoms with two open shells

We have formulated the Hartree-Fock equations for multielectron systems with two open shells (the Huzinaga method) in terms of the density matrix in the LCAO approximation. In order to solve the Hartree-Fock equations, in the algebraic approximation we have obtained expressions for the derivatives of the energy with respect to the density matrix elements and the nonlinear atomic orbital parameters (the orbital exponents). We discuss the question of calculating the open shell parameters (the vector coupling coefficients) in the configurations s¹p^N and s¹d^N within the Huzinaga method. We have calculated the energy for a series of atoms with two open shells in these configurations. Using rather narrow basis sets of Slater-type atomic orbitals), we have obtained energy values close to the results of a numerical solution of the Hartree-Fock equations with sufficiently high accuracy of the virial ratio. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 2, pp. 145–152, March–April, 2007     

On the probability distributions of relaxation times in glasses

The scale of relaxation times in glasses has led to generalizations of the Drude model of the dielectric function in terms of an integral, containing a Drude kernel and a probability distribution. This integral equation is solved by a Mellin or a Stieltjes transform. Beyond known results, we obtain the probability distribution of the Havriliak-Negami dielectric function. Even more general classes of dielectric models can be dealt with, using Mellin's transform. They may serve as checks for numerical procedures applied to the underlying ill-posed problem, if experimental data for the dielectric function are used. Received: 2 February 1998 / Accepted: 17 March 1998     

Fluctuation-dissipation ratio in lattice-gas models with kinetic constraints

We investigate by Monte-Carlo simulation the linear response function of three dimensional structural glass models defined by short-range kinetic constraints and a trivial equilibrium Boltzmann-Gibbs measure. The breakdown of the fluctuation-dissipation theorem in the glassy phase follows the prediction of mean field low temperature mode-coupling theory. Received: 24 April 1998 / Received in final form: 8 May 1998 / Accepted: 11 May 1998     

Quantum derivation of the excess noise factor in lasers with non-orthogonal eigenmodes

By generalizing recently obtained results we calculate the excess noise factor (Petermann factor) for a laser system with non-orthogonal eigenmodes. The quantum consistency of the calculation is shown through the explicit conservation of input-output commutation rules. As a result of the calculation, the excess noise in the lasing mode is shown to depend on the laser gain below threshold, and on the noise analysis frequency below and above threshold. Received: 27 October 1998 / Received in final form: 11 March 1999     

Variational principles for scattering in the generator coordinate method

The generator coordinate method (GCM) wave function is used as a trial function in a Kohn type variational principle for scattering phase shifts. It is shown that a GCM trial function is a solution of the variational equations if the Hill-Wheeler integral equation is satisfied subject to an appropriate boundary condition. A new method for introducing the scattering boundary condition is presented. There is a uniqueness theorem for the phase shift.     

Stability Analysis and Order Improvement for Time Domain Differential Quadrature Method

The differential quadrature method has been widely used in scientific and engineering computation. However, for the basic characteristics of time domain differential quadrature method, such as numerical stability and calculation accuracy or order, it is still lack of systematic analysis conclusions. In this paper, according to the principle of differential quadrature method, it has been derived and proved that the weighting coefficients matrix of differential quadrature method meets the importantV-transformation feature. Through the equivalence of the differential quadrature method and the implicit Runge-Kutta method, it has been proved that the differential quadrature method is A-stable and $s$-stage $s$-order method. On this basis, in order to further improve the accuracy of the time domain differential quadrature method, a class of improved differential quadrature method of $s$-stage $2s$-order has been proposed by using undetermined coefficients method and Padéapproximations. The numerical results show that the proposed differential quadrature method is more precise than the traditional differential quadrature method.     

解弹性力学第二类边界积分方程的求积法与分裂外推

利用Sidi奇异求积公式,提出了解曲边多角形域上线性弹性力学第二类边界积分方程的求积法,即离散矩阵的每个元素的生成只需赋值不需计算任何奇异积分.通过估计离散矩阵的特征值和利用Anselone聚紧收敛理论,证明了近似解的收敛性;同时得到了误差的多参数渐近展开式;通过并行地解粗网格上的离散方程,利用分裂外推获得了高精度近似解和后验误差.     

A comparative study of Hartree-Fock iteration techniques

We present and discuss various Hartree-Fock iteration techniques which are all derived from the simple gradient iteration step where one proceeds along the slope of steepest descent of the energy functional. Particular attention is paid to modern numerical applications where the single-particle wave functions are represented in a coordinate or momentum space grid. A quantitative, comparison is given using a one-dimensional model space. As an example the optimum method thus found is applied in a realistic three-dimensional calculation of ¹⁶O.     

Monte-Carlo simulations of rotating clusters

A new scheme for estimating densities of states at non zero angular momentum is proposed, using the Monte-Carlo (MC) and multiple histogram methods. It is based on a rigorous expression of the classical density of states for a rotating system. Two features appear: the centrifugal energy ( angular momentum and I the instantaneous inertia tensor in the center of mass reference frame) is added to the potential energy and the configurational densities of states is weighted by . Comparing the MC results for the 13-atom Lennard-Jones cluster and a calculation based on molecular dynamics (MD) shows that this weight is important if the rotation induces a structural change at a finite temperature. The MC algorithm proves to be much more efficient than MD, even at finite . Received: 27 January 1998 / Received in final form: 15 June 1998 / Accepted: 18 June 1998     

Momentum distribution of relativistic nuclei with Hartree-Fock mesonic correlations

The impact of Hartree-Fock correlations on the nuclear momentum distribution is studied in a fully relativistic one-boson-exchange model. Hartree-Fock equations are exactly solved to first order in the coupling constants. The renormalization of the Dirac spinors in the medium is shown to affect the momentum distribution, as opposed to what happens in the non-relativistic case. The unitarity of the model is shown to be preserved by the present renormalization procedure. Received: 7 June 2002 / Accepted: 24 September 2002 / Published online: 10 December 2002 RID="a" ID="a"e-mail: juan@nucle.us.es Communicated by G. Orlandini     

Luttinger liquids with boundaries: Power-laws and energy scales

We present a study of the one-particle spectral properties for a variety of models of Luttinger liquids with open boundaries. We first consider the Tomonaga-Luttinger model using bosonization. For weak interactions the boundary exponent of the power-law suppression of the spectral weight close to the chemical potential is dominated by a term linear in the interaction. This motivates us to study the spectral properties also within the Hartree-Fock approximation. It already gives power-law behavior and qualitative agreement with the exact spectral function. For the lattice model of spinless fermions and the Hubbard model we present numerically exact results obtained using the density-matrix renormalization-group algorithm. We show that many aspects of the behavior of the spectral function close to the boundary can again be understood within the Hartree-Fock approximation. For the repulsive Hubbard model with interaction U the spectral weight is enhanced in a large energy range around the chemical potential. At smaller energies a power-law suppression, as predicted by bosonization, sets in. We present an analytical discussion of the crossover and show that for small U it occurs at energies exponentially (in -1/U) close to the chemical potential, i.e. that bosonization only holds on exponentially small energy scales. We show that such a crossover can also be found in other models. Received 8 February 2000 and Received in final form 25 April 2000