MedeA 3.0 Manual

• 1. Installation and Configuration
  • 1.1. Overview
  • 1.2. Installation and Basic Operation
  • 1.3. Windows Installer
  • 1.4. Installation from ISO
  • 1.5. JobServer and TaskServer Administration and Configuration
  • 1.6. Supercomputer Configuration
  • 1.7. Administrative Rights and Services
  • 1.8. Databases
  • 1.9. Using the Materials Design Maintenance Program
  • 1.10. Updating an Existing MedeA Installation
  • 1.11. Adding Resources to Your MedeA Installation
  • 1.12. Working with Multiple Queues
  • 1.13. Sharing and Security
  • 1.14. Performing Computations with MedeA
• 2. Modules and Tools
  • 2.1. MedeA Overview
  • 2.2. InfoMaticA
  • 2.3. Other Databases
  • 2.4. Building and Structure Editing
  • 2.5. Special Builders
  • 2.6. Flowcharts
  • 2.7. VASP Versions in MedeA
  • 2.8. MedeA VASP 5.4
  • 2.9. Analysis of Results
  • 2.10. Electronics (Fermi Surfaces, Effective Masses and Electronic Transport)
  • 2.11. Automated Convergence
  • 2.12. MedeA Phonon 2.0
  • 2.13. MedeA Gaussian
  • 2.14. Morphology
  • 2.15. MedeA GIBBS
  • 2.16. MOPAC 2009/2012/2016
  • 2.17. Transition State Search
  • 2.18. MedeA UNCLE
  • 2.19. Forcefields
  • 2.20. MedeA LAMMPS
  • 2.21. Thermal Conductivity
  • 2.22. Viscosity
  • 2.23. Diffusion
  • 2.24. MedeA Forcefield Optimizer
  • 2.25. MedeA HT
  • 2.26. MedeA QT
  • 2.27. MedeA P3C: Polymer Property Prediction Using Correlations
  • 2.28. MedeA QSPR: Property Prediction Using Group Contributions
  • 2.29. MedeA Deposition
• 3. Theory
  • 3.1. Density Functional Theory
  • 3.2. Thermodynamics
  • 3.3. Statistical Thermodynamics
  • 3.4. Forcefields for Materials Simulations
  • 3.5. Monte Carlo Methods
  • 3.6. Calculating the Stability of Surfaces and Interfaces
  • 3.7. Theory of Elasticity
  • 3.8. Vibrations in Solids - Phonons
  • 3.9. Transition States
  • 3.10. Electronic Transport
  • 3.11. Cluster Expansion Theory
  • 3.12. MOPAC
  • 3.13. FRC Forcefield File
• 4. APPENDIX
  • 4.1. Frequently Asked Questions
  • 4.2. Release Notes
  • 4.3. Standards and Reference Energies
  • 4.4. Brillouinzones
  • 4.5. Units and Constants in MedeA
  • 4.6. Citations