Integral and fractional Quantum Hall Ising ferromagnets

We compare quantum Hall systems at filling factor 2 to those at filling factors 2/3 and 2/5, corresponding to the exact filling of two lowest electron or composite fermion (CF) Landau levels. The two fractional states are examples of CF liquids with spin dynamics. There is a close analogy between the ferromagnetic (spin polarization P=1) and paramagnetic (P=0) incompressible ground states that occur in all three systems in the limits of large and small Zeeman spin splitting. However, the excitation spectra are different. At filling factor 2, we find spin domains at half-polarization (P=1/2), while antiferromagnetic order seems most favorable in the CF systems. The transition between P=0 and 1, as seen when e.g. the magnetic field is tilted, is also studied by exact diagonalization in toroidal and spherical geometries. The essential role of an effective CF-CF interaction is discussed, and the experimentally observed incompresible half-polarized state is found in some models

dftatom: A robust and general Schr\"odinger and Dirac solver for atomic structure calculations

A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative functions. For a given mesh type, convergence can be controlled systematically by increasing the number of grid points. Radial integrations are carried out using a combination of asymptotic forms, Runge-Kutta, and implicit Adams methods. Eigenfunctions are determined by a combination of bisection and perturbation methods for robustness and speed. An outward Poisson integration is employed to increase accuracy in the core region, allowing absolute accuracies of $10^{-8}$ Hartree to be attained for total energies of heavy atoms such as uranium. Detailed convergence studies are presented and computational parameters are provided to achieve accuracies commonly required in practice. Comparisons to analytic and current-benchmark density-functional results for atomic number $Z$ = 1--92 are presented, verifying and providing a refinement to current benchmarks. An efficient, modular Fortran 95 implementation, \ttt{dftatom}, is provided as open source, including examples, tests, and wrappers for interface to other languages; wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.Comment: Submitted to Computer Physics Communication on August 27, 2012, revised February 1, 201

Calculation of electron structure in the framework of DTF in real space

In the present work we study ab-initio electronic structure calculations in real space using density functional theory (DFT), finite elements and pseudopotentials. We summarize the theory and full ab-initio derivation of all equations in finite elements, density functional theory and pseudopotentials, then we explain how our program works and we show results for spherically symmetric potentials in relativistic and nonrelativistic DFT and for 2D and 3D Schrödinger equation for symmetric and non-symmetric potentials

Numerické řešení radiální Diracovy rovnice v konstrukci pseudopotenciálů

Ústav teoretické fyzikyInstitute of Theoretical PhysicsFaculty of Mathematics and PhysicsMatematicko-fyzikální fakult

The virtual element method for eigenvalue problems with potential terms on polytopic meshes

summary:We extend the conforming virtual element method (VEM) to the numerical resolution of eigenvalue problems with potential terms on a polytopic mesh. An important application is that of the Schrödinger equation with a pseudopotential term. This model is a fundamental element in the numerical resolution of more complex problems from the Density Functional Theory. The VEM is based on the construction of the discrete bilinear forms of the variational formulation through certain polynomial projection operators that are directly computable from the degrees of freedom. The method shows a great flexibility with respect to the meshes and provides a correct spectral approximation with optimal convergence rates. This point is discussed from both the theoretical and the numerical viewpoint. The performance of the method is numerically investigated by solving the quantum harmonic oscillator problem with the harmonic potential and a singular eigenvalue problem with zero potential for the first eigenvalues

The Virtual Element Method for Eigenvalue Problems with Potential Terms on Polytopal Meshes

We extend the conforming virtual element method (VEM) to the numerical resolution of eigenvalue problems with potential terms on a polytopic mesh. An important application is that of the Schrödinger equation with a pseudopotential term. This model is a fundamental element in the numerical resolution of more complex problems from the Density Functional Theory. The VEM is based on the construction of the discrete bilinear forms of the variational formulation through certain polynomial projection operators that are directly computable from the degrees of freedom. The method shows a great flexibility with respect to the meshes and provides a correct spectral approximation with optimal convergence rates. This point is discussed from both the theoretical and the numerical view- point. The performance of the method is numerically investigated by solving the quantum harmonic oscillator problem with the harmonic potential and a singular eigenvalue problem with zero potential for the first eigenvalues