Enabling accurate first-principle calculations of electronic properties with a corrected k.p scheme

22 Mar 2017 Berland Kristian Persson Clas

A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to accurately describe transport and optical properties of bulk materials, can be demanding to compute, for instance, in combination with hybrid functionals in density functional theory (DFT) or with perturbative expansions beyond DFT such as the $GW$ method... (read more)

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  • MATERIALS SCIENCE
  • MESOSCALE AND NANOSCALE PHYSICS
  • CHEMICAL PHYSICS
  • COMPUTATIONAL PHYSICS