Link to HTML version of Power Point Slides for Lecture 1

Information about the course, questionnaire about the interests of students

Text: "Electronic Structure: Basic theory and practical methods," R. M. Martin (Cambridge University Press, 2004).

Reading: Text: Chapters 1 and 2.

This first lecture is a general introduction to the observed properties of electrons in matter, and to key issues in current theory of electronic structure. The overview stresses physical phenomena with a minimum of equations, following Chapters 1 and 2 of the text. The goal is to give a qualitative introduction to the issues presented by the fascinating array of phenomena and the role of electronic structure in providing fundamental understanding and predictive power.

1. Development of Electronic Structure
• Pre - 1920's:  Mysteries
• 1920's:  Quantum Mechanics: rapid understanding of basic properties of electrons in materials
• 1930's:  Initial steps in developments of all the current methods
• 1940's:  Advent of Electronic computers and Solid State Electronics
• 1950's:  Band calculations with computers; Many-Body Theory of Electrons in Metals;

Fermi Liquid Theory
• 1960's: New Approaches to the many-body problem: Quantum Monte Carlo and

Density Functional Theory
• 1970's:  Emergence of Computation in Electronic Structure
• 1980's:  New Discoveries (STM, QHE, C60, Hi-Tc, ..)  and Theoretical Methods (Car-Parrinello; "GW", ..)
• 1990's:  Discoveries Continue; Materials Computation Comes of Age
• Future:  Challenges for realistic simulations of materials; correlated electrons
2. Classification of Electronic Properties of Materials: Ground State vs. Excited State Properties
• Ground State Properties
• Crystal Structure and binding energy
• Elastic Constants; phonons in adiabatic approximation
• Magnetic Structure at T=0
• Transitions between crystal structures
• Excited State Properties
• One-electron addition and removal spectra
• Optical properties
3. Nature of Electronic States in Materials: Delocalized Band-like vs. Localized Atomic-like
• Examples of materials
• Wide band: "simple" metals, semiconductors, ...
• Narrow band: Rare earths, some actinides, some molecular systems, ...
• Intermediate Cases: Transition metals, transition metal oxides, some actinides, some molecular systems, ...
Greatest Challenge: Intermediate systems
4. Key Steps in Theoretical Work
• Independent Particle Approaches
• Density Functional Methods
• Many-Body Approaches
• Quantum Monte Carlo methods for the ground state
• Excited States: Quasiparticles and Green's functions methods
• Simulations of Materials
• Srongly-correlated Electron Problems
5. Outline of course