Benchmarking and evaluation of plane waves DFT-calculations in pure magnesium in its hexagonal closed packed structure

Abstract

For future quantum computer algorithms for quantum chemistry an ansatz is needed. One possibility to get this ansatz is to use density functional theory (DFT) to calculate a wave function which is used as a guess wavefunction to build the ansatz. For a DFT calculation simulation parameters are needed. These are the cutoff energies, the k-mesh and which pseudopotential to use. Furthermore smearing parameters were tested to optimize the calculations. To get a guess wavefunction these simulation parameters must be tested. This is called a benchmark to find a sufficient "level of theory". To evaluate the accuracy of the results of the benchmark a point of reference is needed. In this thesis the lattice parameter of a hexagonal close packed (HCP) magnesium crystal were calculated and compared to reference calculations and experiments. The level of theory for the different pseudopotentials were ascertained and compared.