Overview
TGMin (Tsinghua Global Minimum) is an efficient global minimum search program for atomic clusters and surfaces. TGMin-2 is the updated version with improved algorithms and broader applicability.
Theoretical Basis
- Basin hopping algorithm
- Iterated local search
- Comprehensive genetic algorithm
- Stochastic surface walking
- Machine learning acceleration
Key Capabilities
- Cluster global optimization
- Surface structure prediction
- Multiple search algorithms
- DFT and force field support
- Parallel execution
Sources: Nano Res. 10, 3407 (2017)
Key Strengths
Efficiency:
- Optimized for clusters
- Fast convergence
- Multiple algorithms
Versatility:
- Clusters and surfaces
- Various calculators
- Flexible constraints
Track Record:
- Many published applications
- Validated methodology
Inputs & Outputs
- Input formats: Composition, constraints, calculator settings
- Output data types: Optimized structures, energies, trajectories
Interfaces & Ecosystem
- DFT codes: Gaussian, VASP, others
- Force fields: Various empirical potentials
- Analysis: Structure comparison tools
Workflow and Usage
- Define cluster/surface composition
- Select search algorithm
- Configure calculator
- Run global optimization
- Analyze lowest energy structures
Performance Characteristics
- Efficient for small-medium clusters
- Good parallel scaling
- Algorithm-dependent convergence
Computational Cost
- Calculator-limited
- Efficient search algorithms
- Parallelizable
Best Practices
- Choose appropriate algorithm
- Use multiple starting points
- Validate with accurate methods
- Check for isomers
Limitations & Known Constraints
- Primarily for clusters/surfaces
- Less suitable for bulk crystals
- Academic distribution
Application Areas
- Atomic cluster structure
- Surface reconstruction
- Catalytic active sites
- Nanoparticle structure
Comparison with Other Codes
- vs GMIN: Similar purpose, different algorithms
- vs AGOX: TGMin more cluster-focused
- Unique strength: Cluster optimization, Tsinghua development
Community and Support
- Academic development (Tsinghua)
- Published methodology
- Available upon request
Verification & Sources
Primary sources:
- Publication: Nano Res. 10, 3407 (2017)
- Related: J. Chem. Phys. 137, 084104 (2012)
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Documentation: AVAILABLE (papers)
- Source: ACADEMIC
- Development: ACTIVE
- Applications: Cluster global optimization