BIOVIAMaterials Science
DFTB+
BIOVIA Materials Studio DFTB+ is an improved implementation of the Density Functional-based Tight Binding (DFTB) quantum simulation method for the study of electronic properties of materials. DFTB+ offers unique capabilities to study and understand systems containing hundreds of atoms. Problems that took more time or compute power than most researchers have available, such as defects in semi- conductors, and interactions between organic and inorganic surfaces, are now practical to study using DFTB+.
- Level
- Fundamental
- Length
- 8 hours
- Product
- Materials Studio
- Delivery
- Instructor-led or eLearning
Topics covered
- Introduction to DFTB+
- Derivation of the DFTB+ Method
- Computational Tasks in DFTB+
- Properties Calculation
- Creating Slater-Koster Parameters with the Parameterization Tool
- Electron Transport Calculations
- Case Studies
Prerequisites
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