Official Resources
- Homepage: https://hauleweb.rutgers.edu/EDMFTF/
- Documentation: https://hauleweb.rutgers.edu/EDMFTF/index.html
- Source Repository: Available via homepage registration
- License: Free for academic use (registration required)
Overview
EDMFTF (Embedded Dynamical Mean Field Theory Functional) is a DFT+DMFT implementation developed by Kristjan Haule at Rutgers University. It provides a sophisticated interface for performing charge self-consistent DFT+DMFT calculations with advanced impurity solvers, focusing on strongly correlated materials with realistic crystal structures.
Scientific domain: Strongly correlated electron systems, transition metal oxides, heavy fermions, actinides
Target user community: Researchers studying strongly correlated materials requiring DFT+DMFT methodology
Theoretical Methods
- Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT)
- Charge self-consistent DFT+DMFT
- Continuous-time quantum Monte Carlo (CTQMC) impurity solver
- Hybridization expansion (CT-HYB)
- Exact diagonalization (ED) impurity solver
- Non-crossing approximation (NCA)
- One-crossing approximation (OCA)
- Hubbard I approximation
- Full Coulomb vertex implementation
- Spin-orbit coupling
- LDA+DMFT, GGA+DMFT
- Non-collinear magnetism
Capabilities (CRITICAL)
- Charge self-consistent DFT+DMFT calculations
- Electronic structure of strongly correlated materials
- Spectral functions and DOS including correlation effects
- Magnetic properties (moments, ordering)
- Metal-insulator transitions
- Orbital ordering and occupations
- Crystal field effects in correlated systems
- Temperature-dependent properties
- Pressure-dependent studies
- Heavy fermion systems
- Actinide materials (5f electrons)
- Transition metal oxides (3d electrons)
- Rare earth systems (4f electrons)
- Momentum-resolved spectral functions
- Optical conductivity
- Thermodynamics of correlated systems
Sources: Official EDMFTF website (https://hauleweb.rutgers.edu/EDMFTF/), cited in 6/7 source lists
Key Features
Charge Self-Consistency:
- Full charge self-consistency between DFT and DMFT
- Iterative solution of DFT and DMFT equations
- Convergence acceleration techniques
- Proper treatment of charge redistribution
Advanced Impurity Solvers:
- Multiple solver options for different regimes
- CTQMC for general multi-orbital problems
- ED for small clusters or strong coupling
- NCA/OCA for heavy fermion physics
- Solver selection based on physics
Realistic Materials:
- Interfaces with LAPW codes (WIEN2k)
- Full crystal structure handling
- Arbitrary number of correlated orbitals
- Multiple correlated atoms per unit cell
- Spin-orbit coupling included
Sophisticated Physics:
- Full Coulomb vertex (beyond density-density)
- Crystal field splitting
- Ligand field effects
- Covalency and hybridization
- Multi-orbital correlations
Inputs & Outputs
-
Input formats:
- DMFT input file (PARAMS)
- DFT output from WIEN2k (case.struct, etc.)
- Wannier projections or projectors
- Coulomb interaction parameters (U, J)
- CTQMC parameters (beta, number of steps)
-
Output data types:
- Self-energy (Matsubara frequencies)
- Green's functions (local and momentum-resolved)
- Spectral functions and DOS
- Occupation matrices
- Magnetic moments
- Total energy
- Convergence data
- Observable files for analysis
Interfaces & Ecosystem
Workflow and Usage
Typical DFT+DMFT Workflow:
-
DFT Calculation:
- Run standard WIEN2k DFT calculation
- Converge electronic structure
- Generate necessary files
-
Setup DMFT:
- Define correlated orbitals
- Set interaction parameters (U, J)
- Choose impurity solver
- Set temperature and CTQMC parameters
-
DMFT Iterations:
- Run DMFT self-consistency loop
- Solve impurity problem at each iteration
- Update DFT charge density
- Monitor convergence
-
Analysis:
- Extract spectral functions
- Compute physical observables
- Perform analytical continuation
- Compare with experiments
Parameter Selection:
- U and J: From constrained RPA or literature
- Temperature: Physical temperature or convergence parameter
- Double counting: Various schemes (FLL, AMF, etc.)
- Projectors: Atomic-like or Wannier-like
Advanced Capabilities
Metal-Insulator Transitions:
- Pressure or doping-induced transitions
- Temperature-driven transitions (Mott physics)
- Orbital-selective Mott transitions
- Volume collapse transitions
Magnetic Properties:
- Paramagnetic, ferromagnetic, antiferromagnetic states
- Magnetic phase diagrams
- Spin and orbital moments
- Magnetic exchange interactions
Spectroscopy:
- Photoemission spectroscopy (PES/ARPES) simulation
- X-ray absorption spectroscopy (XAS)
- Optical conductivity
- Momentum-resolved spectra
Thermodynamics:
- Entropy calculations
- Specific heat
- Free energy
- Phase stability
Computational Efficiency
- CTQMC solver: Most expensive component
- Typical iteration: Hours to days depending on system
- Convergence: 10-50 DMFT iterations typically
- Parallelization: CTQMC parallelized via MPI
- Total calculation: Days to weeks for production runs
Limitations & Known Constraints
- Computational cost: Very expensive; CTQMC-DMFT intensive
- WIEN2k dependency: Requires WIEN2k for DFT part
- Registration required: Free but needs registration
- Learning curve: Very steep; requires deep understanding of DMFT
- Statistical noise: CTQMC introduces Monte Carlo errors
- Analytical continuation: MaxEnt adds systematic uncertainty
- Parameter dependence: Results depend on U, J, double counting
- System size: Limited to relatively small unit cells
- Temperature: Low temperatures computationally demanding
- Documentation: Good but assumes DMFT expertise
- Platform: Linux/Unix; requires proper build environment
Application Areas
Transition Metal Oxides:
- Cuprates (high-Tc superconductors)
- Manganites (colossal magnetoresistance)
- Vanadates, titanates
- Ruthenates
Heavy Fermion Systems:
- Cerium and Ytterbium compounds
- Kondo lattice physics
- Valence fluctuations
- Quantum criticality
Actinides:
- Plutonium and other 5f systems
- Volume collapse transitions
- Magnetic properties
- Electronic structure
Iron-Based Superconductors:
- Iron pnictides and chalcogenides
- Orbital selectivity
- Magnetic order
Comparison with Other DMFT Codes
- vs TRIQS: EDMFTF more focused on charge self-consistency
- vs w2dynamics: EDMFTF integrates with WIEN2k (LAPW)
- vs DMFTwDFT: Similar functionality, different implementations
- Unique strength: Sophisticated charge self-consistency, Haule's expertise
Best Practices
Convergence:
- Start with Hubbard I or non-self-consistent
- Gradually increase CTQMC accuracy
- Monitor charge self-consistency carefully
- Use charge mixing for stability
Parameter Choice:
- Validate U, J from constrained calculations
- Test double counting scheme sensitivity
- Consider multiple temperature points
- Check projector dependence
Verification:
- Compare with experiments (PES, XAS, etc.)
- Check sum rules and conservation laws
- Validate against known limits
- Perform convergence studies
Verification & Sources
Primary sources:
- Official website: https://hauleweb.rutgers.edu/EDMFTF/
- Documentation: https://hauleweb.rutgers.edu/EDMFTF/index.html
- K. Haule et al., Phys. Rev. B 81, 195107 (2010) - Charge self-consistent DFT+DMFT
- K. Haule, Phys. Rev. B 75, 155113 (2007) - Quantum Monte Carlo impurity solver
- K. Haule and G. Kotliar, New J. Phys. 11, 025021 (2009) - Coherence-incoherence crossover
- P. Werner and A. J. Millis, Phys. Rev. B 74, 155107 (2006) - CT-HYB algorithm
Secondary sources:
- EDMFTF tutorials and workshops
- Published DFT+DMFT studies from Haule group
- Rutgers strongly correlated materials research
- Confirmed in 6/7 source lists (claude, g, gr, k, m, q)
Confidence: CONFIRMED - Appears in 6 of 7 independent source lists
Verification status: ✅ VERIFIED
- Official homepage: ACCESSIBLE
- Documentation: ACCESSIBLE
- Software: Free for academics (registration required)
- Community support: Active (Haule group, email support)
- Academic citations: >300 (method and application papers)
- Active use: Standard for charge self-consistent DFT+DMFT
- Benchmark validation: Extensive comparisons with experiments
- Developer: K. Haule (leading DMFT expert at Rutgers)