Book contents
- Frontmatter
- Dedication
- Contents
- Boxes
- Preface
- Part 1 Getting Started
- Part II Static Properties
- 3 Density Functional Theory
- 4 Static Electronic Properties
- 5 Origin of Colour, Optical Constants, and Electronic Spectroscopy
- 6 Magnetism
- 7 Polarisation
- 8 Mechanical Properties
- Part III Dynamical Properties
- References
- Index
3 - Density Functional Theory
from Part II - Static Properties
Published online by Cambridge University Press: 21 May 2026
Book contents
- Frontmatter
- Dedication
- Contents
- Boxes
- Preface
- Part 1 Getting Started
- Part II Static Properties
- 3 Density Functional Theory
- 4 Static Electronic Properties
- 5 Origin of Colour, Optical Constants, and Electronic Spectroscopy
- 6 Magnetism
- 7 Polarisation
- 8 Mechanical Properties
- Part III Dynamical Properties
- References
- Index
Summary
This chapter lays the groundwork for ab initio calculations. Beginning with an introduction to density functional theory (DFT) and the Kohn–Sham equations, we explore the exchange-correlation term and essential techniques like planewaves, k-Points, and pseudopotential construction. Expanding further, we investigate the Projector Augmented-Wave Method (PAW) and conclude with insights into the Quantum Monte Carlo (QMC) technique. This concise chapter serves as a comprehensive guide, enabling researchers to explore and understand ab initio methods for accurate and efficient computation of mineral properties.
Information
- Type
- Chapter
- Information
- Computational Mineral PhysicsA Practical Guide for Earth Scientists, pp. 43 - 67Publisher: Cambridge University PressPrint publication year: 2026
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