2026-10-15T03:26:32Z https://www.scidb.cn/oai

10.57760/sciencedb.j00113.00316 2026-06-18T10:09:31Z

2026-06-18 The data of article ''An efficient algorithm for generating perfect special quasirandom structures with many-body correlation functions and its application to the Kronig–Penney model" doi:10.57760/sciencedb.j00113.00316 en The special quasirandom structure (SQS) method provides an ideal representation of disordered struc tures. However, it is still a challenge to generate structures that perfectly satisfy the constraints of correlation functions, especially for many-body interactions. Taking one-dimensional systems as an example, we develop an efficient SQS construction algorithm for multi-component materials based on De Bruijn sequences, which can be extended for systems with higher dimensions and more components. The constructed SQSs by in our algorithm are shown to universally satisfy all the constraints of 1 ∼ n-body interactions and the numbers of consecutive identical-atom subsequences follow a unified counting rule. Based on the Kronig–Penney model, we have systematically investigated the impact of structural disorder on electronic properties. As the cell size increases, there are the same trends of the electronic structures obtained from SQSs and fully random structures while SQSs display markedly faster convergence and significantly reduced fluctuations. We demonstrate that SQS provides a reliable and efficient finite-size representation for electronic-structure calculations of disordered systems.This codebase provides a deterministic and highly efficient algorithm for constructing Special Quasirandom Structures (SQS) in multi-component disordered materials. By leveraging the mathematical properties of De Bruijn sequences, the algorithm ensures that the generated structures perfectly satisfy the constraints of 1 to n-body correlation functions. The project also includes a physical simulation framework based on the Kronig–Penney model to evaluate the electronic properties of these structures. Disordered Structure; Special Quasirandom Structure; De Bruijn Sequence; Kronig-Penney Model 李天择 何长春 杨小宝 PUBLIC https://api.github.com/licenses/mit dataset http://www.doi.org/10.1088/1674-1056/ae69bf Science Data Bank