Rafał Szabla

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Questions related from Rafał Szabla

Quantum Espresso users! Do you know how to enforce triplet multiplicity in a PWscf calculation?

I'm a beginning QE user. I would like to perform a calculation of TiO2 surface with O-vacancy. Since two of the surface Ti's will most likely have 3+ charge, there will be two unpaired electrons...

23 January 2015 1,746 4 View

Is there any "from scratch" tutorial for performing ab initio molecular dynamics (e.g. with CPMD program) of a small molecule in water solution?

I have practically no experience with Car-Parinello, BO, or path integral Molecular dynamics. In principle I want to perform dynamics of a 10-atom organic system in a small box of water with...

07 May 2014 7,385 4 View