34 research outputs found
An exact Coulomb cutoff technique for supercell calculations
We present a new reciprocal space analytical method to cutoff the long range
interactions in supercell calculations for systems that are infinite and
periodic in 1 or 2 dimensions, extending previous works for finite systems. The
proposed cutoffs are functions in Fourier space, that are used as a
multiplicative factor to screen the bare Coulomb interaction. The functions are
analytic everywhere but in a sub-domain of the Fourier space that depends on
the periodic dimensionality. We show that the divergences that lead to the
non-analytical behaviour can be exactly cancelled when both the ionic and the
Hartree potential are properly screened. This technique is exact, fast, and
very easy to implement in already existing supercell codes. To illustrate the
performance of the new scheme, we apply it to the case of the Coulomb
interaction in systems with reduced periodicity (as one-dimensional chains and
layers). For those test cases we address the impact of the cutoff in different
relevant quantities for ground and excited state properties, namely: the
convergence of the ground state properties, the static polarisability of the
system, the quasiparticle corrections in the GW scheme and in the binding
energy of the excitonic states in the Bethe-Salpeter equation. The results are
very promising.Comment: Submitted to Physical Review B on Dec 23rd 200
Exact-Exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems
The Exact-Exchange (EXX) Kohn-Sham formalism, which treats exchange
interactions exactly within density-functional theory, is applied to
one-dimensional periodic systems. The underlying implementation does not rely
on specific symmetries of the considered system and can be applied to any kind
of periodic structure in one to three dimensions. As a test system,
-polyacetylene, both in form of an isolated chain and in the bulk
geometry has been investigated. Within the EXX scheme, bandstructures and
independent particle response functions are calculated and compared to
experimental data as well as to data calculated by several other methods.
Compared to results from the local-density approximation, the EXX method leads
to an increased value for the band gap, in line with similar observations for
three-dimensional semiconductors. An inclusion of correlation potentials within
the local density approximation or generalized gradient approximations leads to
only negligible effects in the bandstructure. The EXX band gaps are in good
agreement with experimental data for bulk -polyacetylene. Packing
effects of the chains in bulk -polyacetylene are found to lower the band
gap by about 0.5 eV
The Molecular Identification of Organic Compounds in the Atmosphere: State of the Art and Challenges
Static and time-dependent many-body effects via density-functional theory
After introducing the basic concepts of static and time-dependent density-functional theory wefocus on numerical algorithms for the propagation of the time-dependent Kohn-Sham equations. Two different methods, based on modifications of the Crank-Nicholson and the split-operator propagation schemes, respectively, are presented. We discuss some strategies for the parallelization of the Kohn-Sham propagation using state-of-the-art message-passing protocols.Finally, some results for atoms in strong laser fields are presented