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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 OMEN, an NEGF / tight-binding based quantum transport simulator.

To perform transport simulations, a version of OMEN that is integrated with CP2K needs to be installed on your local machine. The latest version of the source code can be obtained via:

 > svn co https://github.com/saschabrueck/dft-transport/trunk omen

For convenience, an installer script is distributed with the code that installs CP2K-OMEN together with all the solvers/libraries that may be employed for transport calculations.

Compile and Run

In order to compile CP2K-OMEN, follow the following steps:

Compile CP2K

Compile CP2K with target libcp2k , for example:

 > make -j N ARCH=Linux-x86-64-gfortran VERSION=popt libcp2k

Compile OMEN

cd to makefiles/ and using a sample .mk file (e.g. arch1.mk) write a .mk file (say, myarch.mk) according to your local installations.
cd to the source directory, src/ , and run configure:
```
 > ./configure --with-arch=myarch 
```
Various solvers can be enabled by passing one or multiple of the following options to the configure script:
```
 --with-pardiso --with-mumps --with-superlu --with-pexsi --with-splitsolve --with-fempoisson 
```
Now, running make in the current directory (src/) will create an executable named transport :
```
 > make -j N 
```

To run CP2K-OMEN

 > mpirun -np N ./transport myinput.inp

The input file, myinput.inp , should contain a &TRANSPORT section. For more details, see the corresponding page on CP2K's Reference Manual: TRANSPORT.

Examples

more to come …