Related papers: Fast and accurate molecular Hartree-Fock with a fi…
The numerical solution of the recently formulated number-projected Hartree-Fock-Bogoliubov equations is studied in an exactly soluble cranked-deformed shell model Hamiltonian. It is found that the solution of these number-projected…
We describe the new version (v2.38j) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock or Skyrme-Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
In this paper we present two unconditionally energy stable finite difference schemes for the Modified Phase Field Crystal (MPFC) equation, a sixth-order nonlinear damped wave equation, of which the purely parabolic Phase Field Crystal (PFC)…
An H(div) conforming finite element method for solving the linear Biot equations is analyzed. Formulations for the standard mixed method are combined with formulation of interior penalty discontinuous Galerkin method to obtain a consistent…
We present an efficient matrix-free geometric multigrid method for the elastic Helmholtz equation, and a suitable discretization. Many discretization methods had been considered in the literature for the Helmholtz equations, as well as many…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
We develop higher order multipoint flux mixed finite element (MFMFE) methods for solving elliptic problems on quadrilateral and hexahedral grids that reduce to cell-based pressure systems. The methods are based on a new family of mixed…
Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…
The two-basis method to solve the HFB for deformed nuclei in coordinate space is examined concerning the precision of the density tail. Small cutoff energies are shown to give rise to ripples in the tail, whose wave length corresponds to…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…
We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise-interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method we…
Due to the lack of corresponding analysis on appropriate mapping operator between two grids, high-order two-grid difference algorithms are rarely studied. In this paper, we firstly discuss the boundedness of a local bi-cubic Lagrange…
Recent work on octree-based finite-element systems has developed a multigrid solver for Poisson equations on meshes. While the idea of defining a regularly indexed function space has been successfully used in a number of applications, it…
Methods for solving Maxwell's equations are integral part of optical metrology and computational lithography setups. Applications require accurate geometrical resolution, high numerical accuracy and/or low computation times. We present a…
The convergence of the effective field theory (EFT) approach of Furnstahl, Serot and Tang to the nuclear many-body problem is studied by applying it to selected doubly-magic nuclei far from stability. An independently developed code, which…
We present a precise fully relativistic numerical solution of the two-center Coulomb problem. The special case of unit nuclear charges is relevant for the accurate description of the ${\rm H}_2^+$ molecular ion and its isotopologues,…
In this paper we study the problem of uniqueness of solutions to the Hartree and Hartree-Fock equations of atoms. We show, for example, that the Hartree-Fock ground state of a closed shell atom is unique provided the atomic number $Z$ is…
Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a…