Quick tour

Table of Contents

• Introduction
• Calculating molecular properties
  • Defining a molecule
  • Calculating molecular properties
  • Studying energy spectra
  • Flexible data storage and data visualization
• Bulk materials
  • Defining a bulk system
  • A self-consistent bulk calculation
  • Calculating the Bloch function
  • Determining the band structure
• Two-probe systems
  • Building two-probe geometries
  • Preparing a two-probe calculation
  • Analyzing the calculation
    • Current as a function of bias