Download Density Functional Theory: Foundations and Applications in Material Science 2026
This book offers a clear and practical introduction to Density Functional Theory (DFT) and its role in computational materials science. Designed for undergraduate students, graduate students, and early-career researchers, it explains the fundamental concepts of quantum mechanics and demonstrates how DFT is applied to investigate the structure, properties, and behavior of materials at the atomic scale.
The book covers essential topics including the Hohenberg–Kohn theorems, Kohn–Sham equations, exchange–correlation functionals, electronic structure calculations, molecular modeling, computational materials science, and DFT simulations using widely adopted software packages. It also explores applications of DFT in solid-state physics, surface science, nanomaterials, crystal defects, and advanced materials research, helping readers connect theoretical concepts with practical computational workflows.
Serving as both a learning resource and a practical reference, this book is ideal for students and researchers in physics, chemistry, materials science, chemical engineering, nanotechnology, and related disciplines who want to build a solid foundation in DFT and apply computational methods to real-world materials and molecular research.
Book details
- Author (s): Roshan Thotagamuge
- Publication year: 2026
- Publisher: Springer
- Language: English
- ISBN: 9819597447, 9789819597444, 9789819597451
- Pages: 228
- Book format: PDF
- File size: 5 MB
