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- Added paper.md file containing short software paper for JOSS
- Added paper.bib file containing references info
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Michael C. Heiber authored May 24, 2020
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78 changes: 78 additions & 0 deletions paper/paper.bib
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@article {baranovskii2014pssb,
author = "S. D. Baranovskii",
title = "Theoretical description of charge transport in disordered organic semiconductors",
year = "2014",
journal = "Phys. Status Solidi B",
volume = "251",
pages = "487-525",
doi = "10.1002/pssb.201350339",
publisher = "Wiley",
}

@article {groves2017rpp,
author = "C. Groves",
title = "Simulating charge transport in organic semiconductors: a review",
year = "2017",
journal = "Rep. Prog. Phys.",
volume = "80",
pages = "026502",
doi = "10.1088/1361-6633/80/2/026502",
publisher = "IOP Publishing Ltd.",
}

@article {heiber2018joss,
author = "Michael C. Heiber",
title = "{Ising\_OPV} v4.0: Experimental Tomography Data Import, Interpretation, and Analysis",
year = "2019",
journal = "J. Open Source Software",
volume = "3",
pages = "1072",
doi = "10.21105/joss.01072",
publisher = "",
}

@incollection {heiber2019chapter,
author = "Michael C. Heiber and Alex Wagenpfahl and Carsten Deibel",
title = "Advances in Modeling the Physics of Disordered Organic Electronic Devices",
editor = "Oksana Ostroverkhova",
booktitle = "Handbook of Organic Materials for Electronic and Photonic Devices (Second Edition)",
edition = "Second Edition",
series = "Woodhead Publishing Series in Electronic and Optical Materials",
publisher = "Woodhead Publishing",
year = "2019",
chapter = "10",
pages = "309-347",
isbn = "978-0-08-102284-9",
url = "http://www.sciencedirect.com/science/article/pii/B9780081022849000103",
doi = "10.1016/B978-0-08-102284-9.00010-3",
}

@article {heiber2019joss,
author = "Michael C. Heiber",
title = "{KMC\_Lattice} v2.0: An Object-Oriented {C++} Library for Custom Kinetic {M}onte {C}arlo Simulations",
year = "2019",
journal = "J. Open Source Software",
volume = "4",
pages = "1168",
doi = "10.21105/joss.01168",
publisher = "",
}

@misc{heiber2020excimontec1.0.0,
author = "Michael C. Heiber",
title = "Excimontec v1.0: An Open-Source Software Tool for Kinetic {M}onte {C}arlo Simulations of Organic Electronic Devices",
year = "2020",
doi = "",
url = "",
}

@article {zuo2019aem,
author = "Guangzheng Zuo and Hassan Abdalla and Martijn Kemerink",
title = "Conjugated Polymer Blends for Organic Thermoelectrics",
year = "2019",
journal = "Adv. Energy Mater.",
volume = "5",
pages = "1800821",
doi = "10.1002/aelm.201800821",
publisher = "Wiley",
}
43 changes: 43 additions & 0 deletions paper/paper.md
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---
title: 'Excimontec v1.0: An Open-Source Software Tool for Kinetic Monte Carlo Simulations of Organic Electronic Devices'
tags:
- kinetic Monte Carlo
- C++
- organic photovoltaics
- organic semiconductors
- exciton diffusion
- charge recombination
- charge transport

authors:
- name: Michael C. Heiber
orcid: 0000-0002-1567-5663
affiliation: "1"
affiliations:
- name: Center for Hierarchical Materials Design (CHiMaD), Northwestern University, Evanston, Illinois 60208, USA
index: 1
date: 4 May 2020
bibliography: paper.bib
---

# Summary

For over three decades, kinetic Monte Carlo (KMC) simulations have been a powerful computational tool to help understand and optimize organic semiconductor devices, especially photovoltaics, light-emitting diodes, transistors, and thermoelectrics.[@baranovskii2014pssb; @groves2017rpp; @heiber2019chapter; @zuo2019aem]
KMC simulations allow the construction of a detailed mechanistic model for how excitons and polarons are created, migrate through, and are then eventually removed from the semiconductor layer of a device and can capture the complex interactions between performance and spatial structure that is often not possible using continuum drift-diffusion models.
Despite the clear utility of the method, no widespread or standardized software tools have taken hold in the community.
Instead, many research groups around the world have maintained private codebases of varying complexity, efficiency, and reliability.
As a result, there have been large barriers to entry for new researchers and a lot of repeated effort throughout the community that would have been much better off applied to pushing the capabilities of the technique and further refining the physical models.

``Excimontec`` is designed to be a well-tested, optimized, reliable, and accessible open-source tool for performing KMC simulations of organic electronic devices.
v1.0 has a particular focus on organic photovoltaic device modeling and can utilize complex bulk heterojunction morphologies generated using the ``Ising_OPV`` tool.[@heiber2018joss]
The software is being developed in modern C++ and is optimized for efficient execution on high performance computing clusters using MPI.
This software package uses object-oriented design and extends the ``KMC_Lattice`` framework.[@heiber2019joss]
The code includes rigorous unit testing with ``googletest``, integration testing with ``TravisCI``, and API documentation generated using ``Doxygen``.
The source code for ``Excimontec v1.0`` is archived with Zenodo.[@heiber2020excimontec1.0.0]


# Acknowledgments

This work was developed under the financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). Thank you to Dr. Dean M. DeLongchamp for providing access to NIST's Raritan computing cluster, which was helpful with software development and testing.

# References

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