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Weekly Seminar of Strongly Correlated Systems

Daubechies wavelets for electronic structure calculations

Speaker: Alireza Ghasemi (Department of Physics, University of Basel, Switzerland)

Time: Monday Mehr. 18 1390 at 13:30-14:30

Location: Physics Auditorium

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Density functional theory is the most popular approach among ab initio methods. Even though it is well established in many-body quantum mechanics, it can be computationally very costly. As in every first principle calculations, the Kohn-Sham orbitals in density functional calculations are expanded in terms of basis functions which usually are plane waves or Gaussian-based functions. Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. In this presentation, it is describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations.