相关论文: B-spline one-center method for molecular Hartree-F…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
B-spline functions have been widely used in computational atomic physics. Different from the traditional B-spline basis (a simple product of two B-splines), the recently developed correlated B-spline basis functions(C-BSBF), in which the…
We present the first set of results of solving the Hartree-Fock-Bogoliubov equations, which describe the self-consistent mean field theory with pairing interaction. Calculations for even-even nuclei are carried out on a two-dimensional…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
In this paper, B-spline collocation method is developed for the solution of one-dimensional hyperbolic telegraph equation. The convergence of the method is proved. Also the method is applied on some test examples, and the numerical results…
A finite element method using B-splines is presented and compared with a conventional finite element method of Lagrangian type. The efficiency of both methods has been investigated at the example of a coupled non-linear system of Dirac…
The coordinate space formulation of the Hartree-Fock-Bogoliubov (HFB) method enables self-consistent treatment of mean-field and pairing in weakly bound systems whose properties are affected by the particle continuum space. Of particular…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
This paper explores an efficient Lagrangian approach for evolving point cloud data on smooth manifolds. In this preliminary study, we focus on analyzing plane curves, and our ultimate goal is to provide an alternative to the conventional…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
We perform Hartree-Fock+BCS calculations for even-even nuclei with 2 <= Z <= 82 and N ranging from outside the proton drip line to the experimental frontier on the neutron-rich side. The ground state solutions are obtained for 737 nuclei,…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…
We outline the construction of compatible B-splines on 3D surfaces that satisfy the continuity requirements for electromagnetic scattering analysis with the boundary element method (method of moments). Our approach makes use of Non-Uniform…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
The purpose of this paper is to represent the integral Hankel transform as a series. If one uses B-spline wavelet this series is a linear combination of the hypergeometrical functions. Numerical evaluation of the test function with known…
A recent type of B-spline functions, namely trigonometric cubic B-splines, are adapted to the collocation method for the numerical solutions of the Kuramoto-Sivashinsky equation. Having only first and second order derivatives of the…
This report outlines the development of a B-spline--spectral numerical code for the simulation of convection flows. It allows changing the spatial resolution in all three coordinates as a function of depth, which is especially advantageous…
A new efficient orthogonalization of the B-spline basis is proposed and contrasted with some previous orthogonalized methods. The resulting orthogonal basis of splines is best visualized as a net of functions rather than a sequence of them.…