joshuasbrown / langmuir

Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells

LANGMUIR

• Project Page
• This is the source code for the Langmuir engine for charge transfer simulations in organic electronics.
• The source code is available under the GNU General Public License, v2 or later.
• Academic use should cite relevant papers, e.g.:

1. Marcus D. Hanwell, Tamika A. Madison, Geoffrey R. Hutchison. “Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics.” J. Phys. Chem. C 2010 114(48) 20417-20423. http://dx.doi.org/10.1021/jp104416a
2. Tamika A. Madison, Adam G. Gagorik, Geoffrey R. Hutchison. “Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Charge Traps.” J. Phys. Chem. C 2012 116(22) 11852-11858. http://dx.doi.org/10.1021/jp207421n
3. Adam G. Gagorik, Geoffrey R. Hutchison. “Simulating Charge Injection and Dynamics in Micro-Scale Organic Field-Effect Transistors.” J. Phys. Chem. C 2012 116(40) 21232-21239. http://dx.doi.org/10.1021/jp306597n
4. Adam G. Gagorik, Jacob W. Mohin, Tomasz Kowalewski, Geoffrey R. Hutchison. “Monte Carlo Simulations of Charge Transport in 2D Organic Photovoltaics.” J. Phys. Chem. Lett 2013 4(1) 36-42. http://dx.doi.org/10.1021/jz3016292
5. Adam G. Gagorik, Jacob W. Mohin, Tomasz Kowalewski, Geoffrey R. Hutchison. “Effects of Delocalized Charges on Organic Photovoltaics: Nanoscale 3D Monte Carlo Simulations.” Adv. Func. Mater. 2014. http://dx.doi.org/10.1002/adfm.201402332

EXAMPLES

1. example input files can be found in ./examples
2. manual can be found in ./misc

BUILD INSTRUCTIONS

1. In order to build the Langmuir engine the following dependencies are required:

• Qt4
• Boost
• CMake

2. The following are optional:

• OpenCL 1.1
• OpenGL
• Qt5

3. QtCreator build:

• open ./src/CMakeLists.txt in QtCreator

4. Langmuir build:

cd ./src
mkdir build
cd build
cmake ../
make
exe is ./build/langmuir/langmuir

5. LangmuirView build:

• need Qt5

make langmuirView
./build/langmuirView/langmuirView

6. Clang scan-build:

mkdir build
cd build
scan-build -v cmake ..
scan-build -v -k -analyze-headers -stats -o . make -j 4
scan-view scan-build-output-dir

Notes

1. On a MAC, you may need to declare the arch:

cmake -DCMAKE_OSX_ARCHITECTURES=x86_64 ../

2. On a cluster with modules, may have to set things up first:

module purge
module load cmake
module load gcc
module load boost/1.50.0-gcc45
module load qt
module list

Python

1. see ./LangmuirPython/README.md

Documentation

1. To make the cxx documentation:

cd ./doc
make html
make latex

2. To make the manual:

cd ./doc/manual
make

3. To make the python docs:

cd ./LangmuirPython/doc
export PYTHONPATH=$PYTHONPATH:/path/to/LangmuirPython
make html
make latexpdf