Official Resources
- Source Repository: https://github.com/HoyLab-Rowan/RUQT
- Documentation: Included in repository
- License: Open source
Overview
RUQT (Rowan University Quantum Transport) is a Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods, particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-MCPDFT) for quantum transport through molecular junctions.
Scientific domain: NEGF quantum transport, 2-RDM, MCPDFT for molecular junctions
Target user community: Researchers studying quantum transport with advanced electronic structure methods beyond DFT
Theoretical Methods
- Non-Equilibrium Green's Function (NEGF)
- Landauer formalism
- Parametric 2-RDM method (NEGF-RDM)
- Multi-configuration pair DFT (NEGF-MCPDFT)
- Molecular junction transport
- Beyond-DFT transport
Capabilities (CRITICAL)
- NEGF quantum transport
- Landauer conductance
- 2-RDM transport (NEGF-RDM)
- MCPDFT transport (NEGF-MCPDFT)
- Molecular junction simulation
- Beyond-DFT accuracy
Sources: GitHub repository
Key Strengths
Beyond-DFT:
- 2-RDM method for transport
- MCPDFT for transport
- Correlation effects in transport
- Higher accuracy than DFT-NEGF
Advanced Methods:
- NEGF-RDM framework
- NEGF-MCPDFT framework
- Multi-reference transport
- Strong correlation support
Molecular Junctions:
- Molecular transport
- Junction I-V curves
- Transmission functions
- Contact effects
Inputs & Outputs
-
Input formats:
- Molecular geometry
- Electronic structure parameters
- Junction configuration
-
Output data types:
- Transmission functions
- I-V curves
- Conductance
- Current-voltage characteristics
Interfaces & Ecosystem
- Fortran: Core computation
- Python: Wrapper scripts
- Psi4/PySCF: Electronic structure
Performance Characteristics
- Speed: Moderate (2-RDM/MCPDFT)
- Accuracy: Beyond DFT
- System size: Small molecules
- Memory: Moderate
Computational Cost
- Transport: Minutes to hours
- Electronic structure: Minutes (separate)
- Typical: Moderate
Limitations & Known Constraints
- Small molecules: 2-RDM scaling limits size
- Fortran compilation: Required
- Limited documentation: Research code
- Niche methods: 2-RDM/MCPDFT community
Comparison with Other Codes
- vs Gollum: RUQT has beyond-DFT methods, Gollum is DFT/TB-based
- vs Transiesta: RUQT uses 2-RDM/MCPDFT, Transiesta uses DFT
- vs GreenCheetah: RUQT is advanced electronic structure, GreenCheetah is recursive GF
- Unique strength: NEGF quantum transport with 2-RDM and MCPDFT beyond-DFT methods
Application Areas
Molecular Electronics:
- Molecular junction transport
- Single-molecule conductance
- I-V characteristics
- Contact effects
Strongly Correlated Transport:
- Correlation effects in transport
- Multi-reference transport
- Transition metal complexes
- Open-shell systems
Method Development:
- Beyond-DFT transport benchmarking
- 2-RDM transport validation
- MCPDFT transport testing
- Correlation-transport coupling
Best Practices
Electronic Structure:
- Use appropriate active space
- Check 2-RDM convergence
- Validate MCPDFT against experiment
- Compare with DFT-NEGF
Transport:
- Use sufficient energy grid
- Check transmission convergence
- Validate I-V against experiment
- Consider contact effects
Community and Support
- Open source on GitHub
- Developed at Rowan University (HoyLab)
- Research code
- Limited documentation
Verification & Sources
Primary sources:
- GitHub: https://github.com/HoyLab-Rowan/RUQT
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Source code: ACCESSIBLE (GitHub)
- Documentation: Included in repository
- Specialized strength: NEGF quantum transport with 2-RDM and MCPDFT beyond-DFT methods