期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 208, 期 2, 页码 735-760出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2005.03.005
关键词
genetic algorithms; inverse problem; material design; electronic structure; pseudopotentials; optimization
We present an efficient and accurate method for searching for atomic configurations with target band structure properties. Our approach to this inverse problem is to search the atomic configuration space by repeatedly applying a forward solver, guiding the search toward the optimal configuration using a genetic algorithm. For the forward solver, we relax the atomic positions, then solve the Schrodinger equation using a fast empirical pseudopotential method. We employ a hierarchical parallelism for the combined forward solver and genetic algorithm. This enables the optimization process to run on many more processors than would otherwise be possible. We have optimized AlGaAs alloys for maximum bandgap and minimum bandgap for several given compositions and discuss the results. This approach can be generalized to a wide range of applications in material design. (c) 2005 Elsevier Inc. All rights reserved.
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