相关论文: Molecular Algebraic Geometry: Electronic Structure…

Grazing-incidence X-ray diffraction data are combined with energy-minimization calculations to analyse the atomic structure of the Al-rich (3sqrt{3} x 3sqrt{3})R 30 deg reconstructed surface of sapphire alpha-Al_2O_3(0001). The experiments…

We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…

We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…

We reanalyze the results of our extensive Hartree-Fock + BCS calculation from new points of view paying attention to the properties of unstable nuclei. The calculation has been done with the Skyrme SIII force for the ground and shape…

The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…

Researchers working with mathematical models are often confronted by the related problems of parameter estimation, model validation, and model selection. These are all optimization problems, well-known to be challenging due to…

The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…

Relativistic Hartree-Fock method together with many-body perturbation theory and configuration interaction techniques are used to calculate relativistic energy shifts for frequencies of the strong electric dipole transitions of C III, C IV,…

An alternative, pedagogically simpler derivation of the allowed physical wave fronts of a propagating electromagnetic signal is presented using geometric algebra. Maxwell's equations can be expressed in a single multivector equation using…

We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…

Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even…

We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…

We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…

This paper introduces and analyses the new grid-based tensor approach for approximate solution of the eigenvalue problem for linearized Hartree-Fock equation applied to the 3D lattice-structured and periodic systems. The set of localized…

We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…

We derive the photoionisation cross section in dipole approximation for many-electron atoms and ions for neutron star magnetic field strengths in the range of 10^7 to 10^9 T. Both bound and continuum states are treated in adiabatic…