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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic
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(ZJE) (http://zje.intl.zju.edu.cn/ ) is established by two world-leading universities, Zhejiang University (2025 QS Ranking: 47) (https://www.zju.edu.cn/english/ ) and the University of Edinburgh (2025
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