相关论文: Performance of numerical approximation on the calc…

Extensive variational computations are reported for the ground state energy of the non-relativistic two-electron atom. Several different sets of basis functions were systematically explored, starting with the original scheme of Hylleraas.…

The first integrals of the Kepler problem are used to compute preliminary orbits starting from two short observed arcs of a celestial body, which may be obtained either by optical or radar observations. We write polynomial equations for…

We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

The nonrelativistic Hamiltonians of scalar, spinor and vector particles in the electromagnetic field are studied by applying the Douglas-Kroll-Hess approach. Their relativistic Hamiltonians are expanded on the potential, and the…

The main steps of the process of obtaining the result [1] in terms of elliptic polylogarithms for a two-loop sunrise integral with two different internal masses with pseudothreshold kinematics for all orders of the dimensional regulator are…

The higher-order corrections become increasingly important with experiments reaching sub-percent level of uncertainty as they look for physics beyond the Standard Model. Our goal is to address the full set of two-loop electroweak…

In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…

This paper addresses a multi-scale finite element method for second order linear elliptic equations with arbitrarily rough coefficient. We propose a local oversampling method to construct basis functions that have optimal local…

Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…

We present a non-canonically symplectic integration scheme tailored to numerically computing the post-Newtonian motion of a spinning black-hole binary. Using a splitting approach we combine the flows of orbital and spin contributions. In…

The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…

The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…

Algorithms for numerical computation of symmetric elliptic integrals of all three kinds are improved in several ways and extended to complex values of the variables (with some restrictions in the case of the integral of the third kind).…

We investigate the influence of intense, elliptically polarized driving fields on high-order harmonic spectra from aligned diatomic molecules. We derive a generalized two-center interference condition for elliptically polarized fields,…

We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides…

We propose a method for calculating Coulomb matrix elements between exciton and biexciton states in semiconductor nanocrystals based on the envelope function formalism. We show that such a calculation requires proper treatment of the Bloch…

We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…