Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems

Pavol Juhás; Christopher L Farrow; Xiaohao Yang; Kevin R Knox; Simon J L Billinge

doi:10.1107/S2053273315014473

Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems

Acta Crystallogr A Found Adv. 2015 Nov;71(Pt 6):562-8. doi: 10.1107/S2053273315014473. Epub 2015 Sep 22.

Authors

Pavol Juhás¹, Christopher L Farrow², Xiaohao Yang², Kevin R Knox¹, Simon J L Billinge¹

Affiliations

¹ Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York, 11973, USA.
² Department of Applied Physics and Applied Mathematics, Columbia University, New York, 10027, USA.

PMID: 26522405
DOI: 10.1107/S2053273315014473

Abstract

A strategy is described for regularizing ill posed structure and nanostructure scattering inverse problems (i.e. structure solution) from complex material structures. This paper describes both the philosophy and strategy of the approach, and a software implementation, DiffPy Complex Modeling Infrastructure (DiffPy-CMI).

Keywords: Python software framework; complex modeling; nanostructure analysis.