About

A massively parallel quantum mechanical device simulator based on DFT (Density Functional Theory) and NEGF (Non-Equilibrium Green's Function) formalisms capable of simulating realistically large devices consisting of several thousands of atoms. For more information see the references below.

Installation

An installer script is distributed with the source code that installs CP2K, OMEN, and all the solvers/libraries that may be employed for calculations. In case manual installation is preferred, the script is well-documented with the steps that are needed to be taken.

Compile and Run

In order to compile the code, 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:
> 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.

Example

An example input file, gnr.inp , for a graphene nanoribbon system composed of 96 atoms can be found in the tests directory.

References

1. 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.
2. M. Calderara, S. Brück, A. Pedersen, M. H. Bani-Hashemian, J. VandeVondele, and M. Luisier. Pushing back the Limit of Ab-Initio Quantum Transport Simulations on Hybrid Supercomputers. SC'15: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, Nov. 2015, Austin, TX, USA. doi:10.1145/2807591.2807673.
3. 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.

Theses

1. S. Brück, Ab-initio Quantum Transport Simulations for Nanoelectronic Devices. PhD thesis, ETH Zurich, 2017. doi:10.3929/ethz-b-000226622.
2. M. Calderara, SplitSolve, an Algorithm for Ab-Initio Quantum Transport Simulations. PhD thesis, ETH Zurich, 2016. doi:10.3929/ethz-a-010781848.
3. M. H. Bani-Hashemian, Large-Scale Nanoelectronic Device Simulation from First Principles. PhD thesis, ETH Zurich, 2016. doi:10.3929/ethz-a-010811338.

Other Resources

1. Nano-TCAD group, ETH Zurich.
2. CP2K user manual: TRANSPORT.
3. CP2K wiki-page.