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--- howto:cp2k_omen [2018/03/18 19:09] – old revision restored oschuett
+++ howto:cp2k_omen [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== How to perform DFT+NEGF transport calculations with CP2K and OMEN ======
-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.
+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 code can be obtained via:
+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> > svn co https://github.com/saschabrueck/dft-transport/trunk </code>
+<code> > git clone https://github.com/saschabrueck/dft-transport.git</code>
-For convenience, an installer script is distributed with the source code that installs CP2K-OMEN together with all the solvers/libraries that may be employed for calculations.
+For convenience, an installer script is distributed with the source code that installs CP2K-OMEN together with all the solvers/libraries that may be employed for calculations. In case manual installation is desired, the script is well-documented with the steps that are needed to be taken.
 ===== Compile and Run =====
 In order to compile CP2K-OMEN, follow the following steps:
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 The input file, ''myinput.inp'' , should contain a ''&TRANSPORT'' section. For more details, see the corresponding page on CP2K's Reference Manual: [[inp>FORCE_EVAL/DFT/TRANSPORT|TRANSPORT]].
-===== Examples =====
+===== Example =====
+An example input file, ''gnr.inp'', for a graphene nanoribbon system composed of 96 atoms can be found [[https://github.com/saschabrueck/dft-transport/tree/master/tests/input_files/gnr|here]].
+===== References =====
+  - S. Brück, M. Calderara, M. H. Bani-Hashemian, J. VandeVondele, and M. Luisier. //Towards Ab-Initio Simulations of Nanowire Field-Effect Transistors//. Proceedings of the International Workshop on Computational Electronics (IWCE), June 2014, Paris, France. [[doi>10.1109/IWCE.2014.6865831]].
+  - S. Brück, M. Calderara, M. H. Bani-Hashemian, J. VandeVondele, and M. Luisier. //Efficient Algorithms for Large-Scale Quantum Transport Calculations//. The Journal of Chemical Physics 147(7): 074116, Aug. 2017. [[doi>10.1063/1.4998421]].
+  - M. H. Bani-Hashemian, //Large-Scale Nanoelectronic Device Simulation from First Principles//. PhD thesis, ETH Zurich, 2016. [[doi>10.3929/ethz-a-010811338]].
+  - S. Brück, //Ab-initio Quantum Transport Simulations for Nanoelectronic Devices//. PhD thesis, ETH Zurich, 2017. [[doi>10.3929/ethz-b-000226622]].
-more to come ...