pub-jcp-2014

This repository contains data and figures used in "Theory of Ultrafast Photoinduced Electron Transfer from a Bulk Semiconductor to a Quantum Dot" as well as the source code used to generate the data and figures.

Pre-compiled data and figures are in the directory

pre-compiled/

and the source code and Makefile are in the directory

you-compile/

Software requirements

To compile the dynamics code and create the data, you need:

0. A compatible OS. This code has been tested on Arch Linux 3.13.6-1, CentOS 6.4 and Mac OS X 10.9.2.
1. A C++ compiler, Intel or GCC recommended. The Makefile for the code is configured to work with icpc by default, but is configurable to use other compilers.
2. An implementation of the LAPACK linear algebra library, either Intel MKL (included with Intel compiler suites) or another distribution
3. The SUNDIALS differential ordinary equation solver package
4. (For figures) gnuplot (version 4.6.0+ recommended)
5. (For thermally-averaged data) Python

Instructions

0. Install the requirements as listed above.

1. If using a compiler other than icpc, edit you-compile/code/Makefile accordingly.

2. To make everything, type make at the command line.

   To make just the code, type make code.

   To make just the data, type make data.

   To make just the plots, type make plots.

Note: figures which do not use data are not generated by this repository.

Downloading without git

0. Download the tarball pre-compiled.tar.gz

Reference

Rasmussen, A.M.; Ramakrishna, S.; Weiss, E.A.; Seideman, T.S, J. Chem. Phys. 2014, 140, 144102.