This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials.
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Describes carefully how to set up personal computers and build environments Clarifies theories in practical terms Explains how research projects can be carried out with supercomputers
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ISBN
9789819909216
Published
2024-05-18
Publisher
Springer Verlag, Singapore
Height
235 mm
Width
155 mm
Age
Upper undergraduate, ES, 14
Language
Product language
Engelsk
Format
Product format
Heftet
Number of pages
17
Author