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howto:cp2k_omen [2020/02/15 17:23]
hbani [How to perform DFT+NEGF transport calculations with CP2K and OMEN]
howto:cp2k_omen [2020/02/15 17:35] (current)
hbani [How to perform DFT+NEGF transport calculations with CP2K and OMEN]
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 This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and [[http://​www.nano-tcad.ethz.ch/​|OMEN]],​ an NEGF / tight-binding based quantum transport simulator. CP2K-OMEN is particularly suitable for large-scale calculations of systems consisting of several thousands of atoms [1]. See [2-4] for more information on the algorithms. This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and [[http://​www.nano-tcad.ethz.ch/​|OMEN]],​ an NEGF / tight-binding based quantum transport simulator. CP2K-OMEN is particularly suitable for large-scale calculations of systems consisting of several thousands of atoms [1]. See [2-4] for more information on the algorithms.
  
-To perform transport simulations,​ the latest version of OMEN that is integrated with CP2K needs to be installed on your local machine. The integration has been made in a plugin manner [3]. The code can be obtained via the project'​s ​[[https://​github.com/​saschabrueck/​dft-transport|Github page]]:+To perform transport simulations,​ the latest version of OMEN that is integrated with CP2K needs to be installed on your local machine. The integration has been made in a plugin manner [3]. The code can be obtained via the  [[https://​github.com/​saschabrueck/​dft-transport|project'​s ​Github page]]:
 <​code>​ > git clone https://​github.com/​saschabrueck/​dft-transport.git</​code>​ <​code>​ > git clone https://​github.com/​saschabrueck/​dft-transport.git</​code>​
  
howto/cp2k_omen.txt ยท Last modified: 2020/02/15 17:35 by hbani