New Algebraic Formulation of Density Functional Calculation

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to the derivation and transcription of a few lines of algebra. This new framework enables us to concisely demystify the inner workings of fully functional, highly efficient modern ab initio codes and to give complete instructions for the construction of such for calculations employing arbitrary basis sets. Within this framework, we also discuss in full detail a variety of leading-edge ab initio techniques, minimization algorithms, and highly efficient computational kernels for use with scalar as well as shared and distributed-memory supercomputer architectures

Time-dependent Density Functional calculation of e-H scattering

Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H$^-$ ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact-exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase shifts.Comment: 5 pages, 4 figures, 1 tabl

Grid-based density functional calculation of many-electron systems

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set, electronic density and the two-body potentials are set up in the 3D cubic box. The classical Hartree potential is calculated accurately and efficiently through a Fourier convolution technique. As a first step, simple local density functionals of homogeneous electron gas are used for the exchange-correlation potential, while Hay-Wadt-type effective core potentials are employed to eliminate the core electrons. No auxiliary basis set is invoked. Preliminary illustrative calculations on total energies, individual energy components, eigenvalues, potential energy curves, ionization energies, atomization energies of a set of 12 molecules show excellent agreement with the corresponding reference values of atom-centered grid as well as the grid-free calculation. Results for 3 atoms are also given. Combination of CCG and the convolution procedure used for classical Coulomb potential can provide reasonably accurate and reliable results for many-electron systems.Comment: 17 pages, 1 figure, 6 tables, 34 reference

Beyond-mean-field study of the possible "bubble" structure of 34Si

Recent self-consistent mean-field calculations predict a substantial depletion of the proton density in the interior of 34Si. In the present study, we investigate how correlations beyond the mean field modify this finding. The framework of the calculation is a particle-number and angular-momentum projected Generator Coordinate Method based on Hartree-Fock-Bogoliubov+Lipkin-Nogami states with axial quadrupole deformation. The parametrization SLy4 of the Skyrme energy density functional is used together with a density-dependent pairing energy functional. For the first time, the generator coordinate method is applied to the calculation of charge and transition densities. The impact of pairing correlations, symmetry restorations and shape mixing on the density profile is analyzed step by step. All these effects significantly alter the radial density profile, and tend to bring it closer to a Fermi-type density distribution.Comment: 9 pages, 7 figure

Electronic Structure of Nearly Ferromagnetic compound HfZn2_{2}

The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the static susceptibility over its non-interacting value is found due to a peak in the density of states at the Fermi level