QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hieido on June 16, 2016, 08:54

Title: How to build a bulk organic molecule in ATK package?
Post by: hieido on June 16, 2016, 08:54

Hello everybody ^^
Please help me
I gonna calculation the diffusion of Li ion in a bulk organic molecular. For example bulk of benzene molecule
Ask I know, we can perform the first-principles molecular dynamics using density functional theory (DFT) with the projector augmented wave (PAW) method and the Perdew−Burke−Ernzerhof (PBE) generalized gradient approximation exchange-correlation functional, as implemented in the VASP package.
So, how can we build the bulk organic molecular by using the VAST tools in ATK package?
Need someone explain for me it.
thanks you so much and have a nice day

Title: Re: How to build a bulk organic molecule in ATK package?
Post by: Jess Wellendorff on June 16, 2016, 16:27

Did you already see the introductory tutorial, http://docs.quantumwise.com/tutorials/intro_vnl_atk.html (http://docs.quantumwise.com/tutorials/intro_vnl_atk.html), and the tutorial on Li ion diffusion, http://docs.quantumwise.com/tutorials/li_ion_diffusion.html (http://docs.quantumwise.com/tutorials/li_ion_diffusion.html)