Screen saver/Graphics: How are The Clean Energy Project plots on the screen saver created?
The 3D graph of the screen saver plots the evolution of a matrix that is being diagonalized by Q-Chem to obtain the electronic structure of the molecules. The size of this matrix is determined by the size of the molecule (i.e. number of electrons and number of nuclei) as well as the accuracy of the calculation. For example, a bigger molecule as well as a calculation with better accuracy would result in a bigger matrix. The spikes in the graph represent the magnitude of each matrix element. A set of parameters can be extracted from this matrix once the diagonal elements no longer change and most of the off-diagonal elements are minimized. These will reveal the electronic structure of the molecule. Understanding the electronic structure of the candidate molecules is crucial for predicting solar cell properties such as light absorption, conduction and stability.
