Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 58: Poster Session III (Solid-liquid interfaces; Scanning probe and other methods; Electronic structure theory; Spin-orbit interaction)

O 58.79: Poster

Mittwoch, 13. März 2013, 18:15–21:45, Poster B1

A self-consistent dynamical embedding — •Wael Chibani, Xinguo Ren, Patrick Rinke, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

We present an embedding scheme that facilitates the treatment of the physically important part of a system with electronic structure methods, that are typically computationally too expensive for periodic systems, whereas the rest of the periodic system is treated with computationally less demanding approaches in a self-consistent manner. Our embedding scheme is based on Green functions within the concept of dynamical mean-field theory (DMFT) [1] and allows the embedded region to exchange particles with its environment, a feature that distinguishes the current approach from conventional embedding schemes. In contrast with the original DMFT formulation for correlated model Hamiltonians, we consider here the unit cell as embedded cluster in an ab initio way, that includes all electronic degrees of freedoms. We implemented our scheme in the all-electron code FHI-aims [2]. To demonstrate the performance of the scheme we first stay within density functional theory and treat the embedded region with hybrid functionals and the environment with generalized gradient approximations, although in principle any Green functions method can be used. Preliminary tests for simple solids show that the total energy and the density of states converge well with respect to the computational parameters. The convergence with respect to the cluster size will also be addressed. [1] A. Georges et al., Rev. Mod. Phys. 68, 14 (2006). [2] V. Blum et al., Comp. Phys. Comm. 180, 2175 (2009).