Welcome to Environ’s documentation!

Environ is a computational library aimed at introducing environment effects to atomistic first-principles simulations, in particular for applications in surface science and materials design. It is a Quantum-ESPRESSO module currently compatible with QE-6.3 and up.

Contents:

• Installation instructions
  • Preliminary steps
  • Environ installation
• User Tutorial
  • 1. Example: Solvation Energy (SCCS)
  • 2. Example: Solvation Energy (SSCS)
  • 3. Example: Isolated Systems
  • 4. Example: Two-Dimensional Systems
  • 5. Example: Charge Distributions
  • 6. Example: Electrolyte Solutions
• API
  • Objects
  • Methods
• Overview
• Continuum
• Interface Models
  • Self-Consistent (SCCS)
  • Soft-Sphere (SSCS)
  • Non-local interfaces
• Interactions
  • Dielectric Medium
  • Diffuse Layer Models
  • Pressure
  • Tension
• Environ Input
• QE PW Input File
  • Example 1
• Output Files
  • Reading and Automation
• FAQ
  • Converge Issues
  • Harris-Foulkes Estimate
  • Environ Total-Energy Sum

Indices and tables

• Index

• Module Index

• Search Page