MDO using NanoPSE: Material Design by Optimization using Atomistic Electronic Structure Code for Nanostructures

Wesley B. Jones*, P. Graf*, E. Alldredge*, L-W Wang+, K. Kim*

Material design by optimization is the casting of the discovery of materials with specific properties in terms of an optimization problem. Nanopse, Nanoscience Problem Solving Environment, is a software distribution that we have created which includes the the atomic structure, electronic structure and optimization codes for 1) solving for the atomistic electronic structure of semiconductor nanostructures and alloys (i.e. the forward problem) and 2) solving the inverse problem using the forward solvers and optimization methods based on evolutionary algorithms. We present the Nanopse software distribution and the scientific problems we are investigating. These include the optimization of electronic structural properties of tetrapod-shaped CdSe nanocrystals for potential applications in high efficiency solar cells and the use of optimization for generating surface passivating pseudo-potentials for electronic structure calculations of semiconductor quantum dots. In addition, we present a comparison of optimization methods and direct enumeration for design of semiconductor alloys with specific electronic properties.

* National Renewable Energy Lab
+ Lawrenece Berkeley National Lab