howto:cp2k_omen
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howto:cp2k_omen [2020/01/23 11:31] – oschuett | howto:cp2k_omen [2020/02/15 17:35] – [How to perform DFT+NEGF transport calculations with CP2K and OMEN] hbani | ||
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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:// | ||
- | + | To perform transport simulations, | |
- | <note warning> | + | |
- | + | ||
- | Please use our actively maintained [[inp> | + | |
- | + | ||
- | This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and [[http:// | + | |
- | + | ||
- | To perform transport simulations, | + | |
< | < | ||
- | For convenience, | + | For convenience, |
===== Compile and Run ===== | ===== Compile and Run ===== | ||
In order to compile CP2K-OMEN, follow the following steps: | In order to compile CP2K-OMEN, follow the following steps: | ||
Line 25: | Line 19: | ||
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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1