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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partialExpand
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for USExpand
Ab initio molecular dynamics for liquid metals.
We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximationExpand
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
The construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of theExpand
Screened hybrid density functionals applied to solids.
A detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems is presented, indicating that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals. Expand
Linear optical properties in the projector-augmented wave methodology
In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previousExpand
First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a decisive impact on their performance in applications. First-principles calculations have emerged as aExpand
Structure and dynamics of liquid iron under Earth’s core conditions
First-principles molecular-dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties ofExpand
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
Spin-polarized calculations in solids have generally been confined to a global quantization axis to simplify both the theoretical model and its implementation in self-consistent codes. ThisExpand
Structure of the Ultrathin Aluminum Oxide Film on NiAl(110)
It is proposed that the same building blocks can be found on the surfaces of bulk oxides, such as the reduced corundum (0001) surface, which is a wide-gap insulator. Expand