What is it about?
This journal article is intended to serve as an introduction to computational modelling and simulations. In writing it, we have kept several guidelines in mind: First, it is helpful for the development of institutions in any new field of study to start with a base of detailed knowledge about modeling simulations. We have therefore worked out several problems in great details, so that the insight thus obtained can be used for more complex structure.
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Why is it important?
Every aspect of has clarified some physical phenomenon. We have laid stress on applications at every stage of development of the subject. Although no area of is totally developed, our intension is to bridge the gap between modern physics and the more formal development of condensed matter. Thus, many applications are discussed, and we have stressed order-or-magnitude and the importance of numbers.
Perspectives
In keeping with the level of the journal article, the mathematical structure has been kept as simple as possible. New concepts, such as operators, and the new mathematical tools necessarily make their appearance. We have dealt with the former more by analogy than by precise definition, and we have minimized the use of new tools insofar as possible!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds, Chemical Physics, July 2024, Elsevier,
DOI: 10.1016/j.chemphys.2024.112390.
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