Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

By Jürgen Hafner. Journal of Computational Chemistry, 2008

4,340 citations recorded by the source corpus.

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

Ab initio modeling of dislocation core properties in metals and semiconductors (2017, methodology): “For instance in Mg modeled with VASP, the prismatic configuration of the 1”
JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python (2019, methodology): “General MD packages have been widely used to simulate molecules and solids, either using firstprinciples potentials (using software packages that derive the potential from quantum mechanics (Car & Parrinello, 1985) e.g. Quantum Espresso (Giannozzi et al., 2009), VASP (Hafner, 2008), SIESTA (Soler et”
The phase diagram of water and the magnetic fields of Uranus and Neptune (2011, methodology): “…al., 2009) as the representative of ices were derived from extensive finite-temperature density functional theory molecular dynamics (FT-DFT-MD) simulations for which we have used the Vienna Ab initio Simulation Package (VASP) (Kresse and Hafner, 1993; Kresse and Furthmüller, 1996; Hafner, 2008).”
The Properties of Hydrogen and Helium Under Extreme Conditions (2011, methodology): “For a more detailed discussion of DFT and FPMD methods, see (Dykstra, 2005; Fiolhais et al., 2003; Hafner, 2008; Martin, 2004; Marx and Hutter, 2009; Mattsson et al., 2005; Parr and Weitao, 1994).”