14 research outputs found
Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
We have developed a linear scaling algorithm for calculating
maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An
O(N) ground state calculation is carried out to get the density matrix (DM).
Through a projection of the DM onto atomic orbitals and a subsequent O(N)
orthogonalization, we obtain initial orthogonal localized orbitals. These
orbitals can be maximally localized in linear scaling by simple Jacobi sweeps.
Our O(N) method is validated by applying it to water molecule and wurtzite ZnO.
The linear scaling behavior of the new method is demonstrated by computing the
MLWFs of boron nitride nanotubes.Comment: J. Chem. Phys. in press (2006
A hard metallic material: Osmium Diboride
We calculate the structural and electronic properties of OsB2 using density
functional theory with or without taking into account spin-orbit (SO)
interaction. Our results show that the bulk modulus with and without SO
interaction are 364 and 365 Gpa respectively, both are in good agreement with
experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays
an important role to form a hard material, is indicated both in charge density,
atoms in molecules analysis, and density of states analysis. The good
metallicity and hardness of OsB2 might suggest its potential application as
hard conductors.Comment: Figures improve