Browsing by Subject "First-principles calculations"
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First-principles Electronic Structure and Defect Physics in Photovoltaic and Neuromorphic Materials (2021-04-23)The last decade has witnessed the increasing demand for renewable energy and new information technology, largely due to the reduction in the conventional nonrenewable energy resources and the von Neumann bottleneck in the ...
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(2015-12-08)The concept of Integrated Computational Materials Science and Engineering (ICMSE) has emerged due to the need to accelerate the process of materials research and development at a fraction of the cost. In this work, we ...