Local correlation method for metals: a step towards a general approach

• Applicant: Dr. Elena Voloshina
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2012 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 231083125

Although density functional theory stays as the most used method in the field of solid-state physics and material science, there is no clear way to systematically improve the result upon the present density functionals. This yields preferences to the wavefunction-based techniques. From the computational point of view, the most favorable possibility for the application of post-Hartree-Fock methods to metals is the employment of the so-called local correlation methods, exploiting the locality of the electron correlation. One method of this type, the method of increments, has been successfully applied to several group 2 and 12 metals (ns2 configurations). The aim of the project is to perform a step toward generalization of this approach. For that, one has (i) to develop the proper embedding scheme, which will allow localizing the orbitals and performing an incremental expansion for the correlation energy in the case of open-shell systems, and (ii) to have in hand the solution for the cases where multi-reference treatment is necessary. Further problem is the missing long-range correlation effects, when considering metallic systems within the method of increments in its present form. All these aspects will be investigated in the framework of the project.

• DFG Programme: Research Grants