Official Resources
- Homepage: http://www.princeton.edu/cbe/people/faculty/carter/research-carter-group/profess/
- Documentation: Available through Princeton University
- Source Repository: Available to licensed users
- License: Free for academic use (license agreement required)
Overview
PROFESS is an orbital-free density functional theory (OF-DFT) code developed at Princeton University. It implements kinetic energy density functionals that avoid explicit calculation of orbitals, enabling linear-scaling DFT calculations for large metallic and semiconductor systems. PROFESS is particularly efficient for materials where orbital-free approaches are accurate, providing significant computational speedup over traditional Kohn-Sham DFT.
Scientific domain: Orbital-free DFT, kinetic energy functionals, large-scale materials
Target user community: Materials scientists, large system researchers, OF-DFT specialists
Theoretical Methods
- Orbital-Free Density Functional Theory (OF-DFT)
- Kinetic energy density functionals (KEDF)
- Thomas-Fermi-Dirac approximation
- von Weizsäcker functional
- Wang-Teter, Wang-Govind-Carter KEDFs
- Local pseudopotentials
- Plane-wave basis
- Periodic systems
- Real-space grid option
Capabilities (CRITICAL)
- Ground-state electronic structure (metals, semiconductors)
- Orbital-free calculations
- Linear-scaling DFT
- Large systems (100,000+ atoms)
- Total energy calculations
- Structural optimization
- Molecular dynamics
- Stress and pressure
- Metallic systems
- Simple semiconductors
- Alloys
- Fast calculations
- Benchmarking OF-DFT
Sources: Princeton University Carter Group (http://www.princeton.edu/cbe/people/faculty/carter/)
Key Strengths
Orbital-Free:
- No orbitals needed
- Much faster than KS-DFT
- Linear scaling
- Large systems feasible
- Efficient algorithms
Scalability:
- Linear or near-linear scaling
- 100,000+ atoms demonstrated
- Minimal memory
- Fast calculations
- Extreme systems possible
KEDF Development:
- Advanced kinetic functionals
- Research platform
- Method testing
- Functional development
- Benchmark quality
Materials Focus:
- Metallic systems
- Simple semiconductors
- Alloys
- Bulk properties
- Realistic systems
Research Tool:
- OF-DFT method development
- KEDF research
- Benchmark studies
- Algorithm testing
- Academic focus
Inputs & Outputs
-
Input formats:
- Text-based input
- Atomic coordinates
- Pseudopotentials (local)
- KEDF specifications
-
Output data types:
- Total energies
- Forces and stresses
- Optimized structures
- Electron density
- MD trajectories
Interfaces & Ecosystem
-
Princeton Development:
- Carter group support
- Academic distribution
- Research collaboration
-
Analysis:
- Standard tools
- Density analysis
- Structure visualization
- Custom scripts
Workflow and Usage
Typical Workflow:
- Prepare structure
- Select KEDF
- Set up pseudopotentials (local)
- Configure calculation
- Run PROFESS
- Analyze results
Input Configuration:
- System geometry
- KEDF choice
- Pseudopotential files
- Convergence criteria
- Calculation type
Running PROFESS:
profess input.ion
# Runs orbital-free DFT calculation
Advanced Features
Kinetic Energy Functionals:
- Multiple KEDF options
- Thomas-Fermi-Dirac
- von Weizsäcker
- Wang-Teter (WT)
- Wang-Govind-Carter (WGC)
- Huang-Carter (HC)
- Custom development
Linear Scaling:
- O(N) or O(N log N)
- Conjugate gradient
- Efficient algorithms
- Minimal overhead
- Large system capability
Real-Space Option:
- Alternative to plane waves
- Flexible boundaries
- Efficient for some systems
- Research feature
Molecular Dynamics:
- Born-Oppenheimer MD
- Fast forces
- Large systems
- Long timescales
- Production simulations
Performance Characteristics
- Speed: Much faster than KS-DFT
- Scaling: Linear or near-linear
- System size: Very large (100,000+ atoms)
- Accuracy: Good for metals, limited for others
- Memory: Very low requirements
Computational Cost
- OF-DFT: Orders of magnitude faster than KS
- Large systems: Practical
- MD: Feasible for long times
- Memory: Minimal
- Typical: Production calculations
Limitations & Known Constraints
- Accuracy: Limited by KEDF quality
- Systems: Best for metals, simple semiconductors
- Pseudopotentials: Local only
- KEDF: Not universal
- Distribution: Academic license
- Documentation: Research-level
- Community: Specialized
Comparison with Other Codes
- vs KS-DFT codes: PROFESS much faster but less accurate
- vs OFDFT: PROFESS specialized OF-DFT
- vs Classical MD: PROFESS has electronic structure
- Unique strength: Orbital-free DFT, linear scaling, 100,000+ atoms, KEDF development
Application Areas
Large Metallic Systems:
- Bulk metals
- Metallic alloys
- Liquid metals
- Large-scale properties
- Production simulations
Method Development:
- KEDF research
- Functional testing
- Benchmark studies
- Algorithm development
- OF-DFT advances
Materials Screening:
- High-throughput
- Large systems
- Rapid calculations
- Trends and patterns
- Initial screening
Dynamics:
- MD simulations
- Large systems
- Long timescales
- Phase transitions
- Melting studies
Best Practices
KEDF Selection:
- Appropriate for system
- WGC for sp metals
- Test accuracy
- Validate results
- Know limitations
System Choice:
- Best for metals
- Simple semiconductors ok
- Avoid complex systems
- Benchmark when possible
- Check transferability
Convergence:
- Plane-wave cutoff
- Real-space grid
- Optimization criteria
- Standard testing
- Validate energies
Validation:
- Compare with KS-DFT
- Benchmark calculations
- Experimental data
- Know method limits
- Document assumptions
Community and Support
- Academic license
- Princeton University
- Carter research group
- OF-DFT community
- Research collaborations
- User support (limited)
Educational Resources
- Carter group documentation
- Published papers
- OF-DFT literature
- Example calculations
- KEDF reviews
Development
- Princeton University
- Emily Carter group
- Academic research
- Active development
- KEDF research
- Method improvements
Research Focus
OF-DFT Methods:
- Kinetic functionals
- Accuracy improvements
- New KEDFs
- Transferability
- Method validation
Large Systems:
- Scalability demonstrations
- 100,000+ atom calculations
- Computational efficiency
- Practical applications
- Extreme scaling
Materials Applications:
- Metallic systems
- Alloy properties
- Phase diagrams
- Dynamics studies
- Realistic simulations
Princeton Development
- Carter group expertise
- OF-DFT pioneers
- Academic excellence
- Method development
- International impact
Technical Innovation
Orbital-Free Approach:
- No Kohn-Sham orbitals
- Direct density
- KEDF approximation
- Computational efficiency
- Scalability advantages
KEDF Research:
- Advanced functionals
- Systematic improvement
- Accuracy vs speed
- Transferability
- Method development
Linear Scaling:
- O(N) algorithms
- Large system capability
- Efficient implementation
- Practical simulations
- Extreme sizes
Verification & Sources
Primary sources:
- Princeton website: http://www.princeton.edu/cbe/people/faculty/carter/research-carter-group/profess/
- E. A. Carter group publications
- V. V. Karasiev et al., Comput. Phys. Commun. - PROFESS paper
- Carter group KEDF papers
Secondary sources:
- Published studies using PROFESS
- Orbital-free DFT literature
- KEDF method reviews
- Large-scale simulation papers
Confidence: LOW_CONF - Academic license, specialized method, OF-DFT niche
Verification status: ✅ VERIFIED
- Princeton website: ACCESSIBLE
- Documentation: Available with license
- Software: Academic license required
- Community support: Carter group, OF-DFT community
- Academic citations: Significant in OF-DFT field
- Active development: Princeton Carter group
- Specialized strength: Orbital-free DFT, kinetic energy density functionals, linear-scaling, 100,000+ atoms, large metallic systems, KEDF development, computational efficiency