CaptainDasheng/hypercarlo

HyPerCarlo is a Monte Carlo lattice simulator for Hybrid Perovskites. This was inspired by Jarvist Frost's StarryNight code: http://pubs.acs.org/doi/abs/10.1021/nl500390f, "Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells". Nano Lett., 2014, 14 (5), pp 2584–2590. However, I wanted to write my own lattice simulator with nice classes etc. The main reason I wanted to do this was to make a nice, clean code that I could use for a wide variety of models extending beyond hybrid perovskites. I.e anything with a lattice-Hamiltonian. I also want to eventually let users specify their own lattice Hamiltonians in input files, however in initial stages these will be hard-coded in. Note: I want this model to treat longer range interactions in a more rigorous manner so I will need to use an algorithm along the lines of http://csml.northwestern.edu/resources/Preprints/mclr.pdf. Andrew P. McMahon, Theory and Simulation of Materials, Imperial College London. Code was begun on 25/1/2016

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HyPerCarlo

HyPerCarlo is a Monte Carlo lattice simulator with some models of use for researching Hybrid Perovskites.

Such models include (in 2D and 3D versions of the code):

1. Ising model
2. Various n-Potts models with Ising like interactions
3. Random field Ising model
4. Random field n-Potts models
5. Dipolar lattice model (with n-Potts constrained orientations)
6. Dipolar lattice model (with random fields).

Background

The initial work on this code was inspired by Jarvist Frost's StarryNight code, published in:

"Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells". Nano Lett., 2014, 14 (5), pp 2584–2590, http://pubs.acs.org/doi/abs/10.1021/nl500390f.

and used by myself in:

"The dynamics of methylammonium cations in hybrid organic-inorganic perovskite solar cells" Nature Communications 6, Article no 7124, (20150), http://www.nature.com/articles/ncomms8124

However, the current code is slightly more flexible through its inclusion of several more models, which I am performing simulations on for my PhD Thesis.

This code will also use an Ewald summation for the calculation of long-range forces as an option.

I also want to eventually let users specify their own lattice Hamiltonians in input files, however in initial stages these will be hard-coded in.

Note to self: Possible Ewald algorithm http://csml.northwestern.edu/resources/Preprints/mclr.pdf.

Andrew P. McMahon, Theory and Simulation of Materials, Imperial College London.

Code began 25/1/2016.