%0 Journal Article %J J. Phys.: Conf. Ser. 46 %D 2006 %T Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures %A Alex Zunger %A Alberto Franceschetti %A Gabriel Bester %A Wesley B. Jones %A Kwiseon Kim %A Peter A. Graf %A Lin-Wang Wang %A Andrew Canning %A Osni Marques %A Christof Voemel %A Jack Dongarra %A Julien Langou %A Stanimire Tomov %K DOE_NANO %B J. Phys.: Conf. Ser. 46 %V :101088/1742-6596/46/1/040 %P 292-298 %8 2006-01 %G eng %0 Journal Article %J Journal of Physics: Conference Series %D 2005 %T NanoPSE: A Nanoscience Problem Solving Environment for Atomistic Electronic Structure of Semiconductor Nanostructures %A Wesley B. Jones %A Gabriel Bester %A Andrew Canning %A Alberto Franceschetti %A Peter A. Graf %A Kwiseon Kim %A Julien Langou %A Lin-Wang Wang %A Jack Dongarra %A Alex Zunger %X Researchers at the National Renewable Energy Laboratory and their collaborators have developed over the past ~10 years a set of algorithms for an atomistic description of the electronic structure of nanostructures, based on plane-wave pseudopotentials and configuration interaction. The present contribution describes the first step in assembling these various codes into a single, portable, integrated set of software packages. This package is part of an ongoing research project in the development stage. Components of NanoPSE include codes for atomistic nanostructure generation and passivation, valence force field model for atomic relaxation, code for potential field generation, empirical pseudopotential method solver, strained linear combination of bulk bands method solver, configuration interaction solver for excited states, selection of linear algebra methods, and several inverse band structure solvers. Although not available for general distribution at this time as it is being developed and tested, the design goal of the NanoPSE software is to provide a software context for collaboration. The software package is enabled by fcdev, an integrated collection of best practice GNU software for open source development and distribution augmented to better support FORTRAN. %B Journal of Physics: Conference Series %P 277-282 %8 2005-06 %G eng %U https://iopscience.iop.org/article/10.1088/1742-6596/16/1/038/meta %N 16 %R https://doi.org/10.1088/1742-6596/16/1/038