howto:cp2k_omen
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howto:cp2k_omen [2017/09/29 09:13] – [How to perform DFT+NEGF transport calculations with CP2K and OMEN] hbani | 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 ====== | ====== 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:// | + | This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and [[http:// |
- | To perform transport simulations, | + | To perform transport simulations, |
- | < | + | < |
- | For conveience, an installer script is distributed with the source code that installs CP2K-OMEN together with all the solvers/ | + | For convenience, an installer script is distributed with the source code that installs CP2K-OMEN together with all the solvers/ |
===== Compile and Run ===== | ===== Compile and Run ===== | ||
- | In order to compile CP2K-OMEN, use the '' | + | In order to compile CP2K-OMEN, follow the following steps: |
=== Compile CP2K === | === Compile CP2K === | ||
* Compile CP2K with target '' | * Compile CP2K with target '' | ||
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The input file, '' | The input file, '' | ||
- | ===== Examples | + | ===== Example |
+ | An example input file, '' | ||
+ | |||
+ | ===== References ===== | ||
+ | - S. Brück, M. Calderara, M. H. Bani-Hashemian, | ||
+ | - S. Brück, M. Calderara, M. H. Bani-Hashemian, | ||
+ | - M. H. Bani-Hashemian, | ||
+ | - S. Brück, //Ab-initio Quantum Transport Simulations for Nanoelectronic Devices//. PhD thesis, ETH Zurich, 2017. [[doi> | ||
- | more to come ... |
howto/cp2k_omen.1506676413.txt.gz · Last modified: 2020/08/21 10:15 (external edit)