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High accuracy electronic structure calculations for large systems
Third-party funded project
Project title High accuracy electronic structure calculations for large systems
Principal Investigator(s) Goedecker, Stefan
Project Members Saha, Santanu
Organisation / Research unit Departement Physik / Physik (Goedecker)
Project start 01.05.2013
Probable end 30.04.2016
Status Completed
Abstract

Density functional calculations using density functionals based on the generalized gradient approximation (GGA) and hybrid schemes, containing Hartree-Fock type exchange terms, are at present widely used for electronic structure calculations. We intend to improve the efficiency of these calculations for large metallic systems by using ensemble density functional theory and we plan to construct high accuracy pseudopotentials for these functionals. In addition we want to explore density matrix functional schemes which have the promise of giving even better accuracy than modern density functional schemes. We want to overcome some of the limitations in the present implementations of these density matrix functionals in order to test and apply them on a wider range of systems. All this work will be done with a systematic wavelet basis set which guarantees the high accuracy of the results.

Keywords electronic structure
Financed by Swiss National Science Foundation (SNSF)
   

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28/03/2024