Lectures, as well as hand-on sessions, will be conducted for the purpose of imparting on the participants various quantum simulations techniques, that could be applied in performing ab initio-based design of nano-materials and nano-devices.

 

For the 8th Asian CMD® Philippines Workshop, we are offering the following intensive, hands-on courses:

 

• Vienna Ab-initio Simulation Package (VASP)

 

VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set. The approach implemented in VASP is based on the (finite-temperature) local-density approximation with the free energy as variational quantity and an exact evaluation of the instantaneous electronic ground state at each MD time step. VASP uses efficient matrix diagonalisation schemes and an efficient Pulay/Broyden charge density mixing. These techniques avoid all problems possibly occurring in the original Car-Parrinello method, which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described by ultra-soft Vanderbilt pseudopotentials (US-PP) or by the projector-augmented wave (PAW) method. US-PP (and the PAW method) allow for a considerable reduction of the number of plane-waves per atom for transition metals and first row elements. Forces and the full stress tensor can be calculated with VASP and used to relax atoms into their instantaneous ground-state.

 

Reference: VASP The Guide

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NANIWA Series

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​NANIWA series is a computational code for performing first principles quantum dynamics calculations.