Vienna ab initio simulation program

At present three different codes are widely used for calculations of the structural and spectroscopic properties of H-bonded crystals, for example see Refs. [82-85]. The Car-Parrinello molecular dynamics (CPMD) program [86] and the Vienna ab initio simulation program (VASP) [87, 88] use a plane wave basis set, while an atom centered set is used with periodic boundary conditions in the CRYSTAL... 

The Vienna Ab-Initio Simulation Program VASP An Efficient and Versatile Tool for Studying the Structural, Dynamic, and... 

The Vienna Ab Initio Simulation Package (VASP) program33,34 was developed to carry out calculations to obtain the fluctuation trajectory of the selected models. The VASP program uses a rather traditional self-consistency scheme to evaluate the instantaneous electronic ground-state at each molecular dynamics (MD) step so that the wavefunction can be converged to the Born-Oppenheimer surface at each time-step. 

The experiments at the Pohang Accelerator Laboratory were supported in part by MOST and Pohang Iron and Steel (POSCO). Special thank to Isao Tanaka for supporting the ab initio total-energy and molecular dynamics program VASP (Vienna ab initio simulation package). 

Vienna ab initio Simulation Package (VASP) (Kresse and FurethmuUer 2000), and Car-Parrinello MD Program (CAMP-Atami) (Ohnishi 1994) combine molecular dynamics with DFT under a periodic boundary condition with the orbitals expanded in the plane wave. They have been routinely used in industrial applications such as heterogeneous catalysis. 

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