gharib85/l-invariants

Phase field / Ladau model builder

L-INVARIANTS

Universal model builder (Lattice, Electron, Spin):

• Displacement and magnetic modes analysis
• INVARIANT generator (couplings among distortion, strain and magnetic)
• Modulate modes in supercell, generate initial Domain walls (DWs) structures for Density Functional Theory (DFT) codes
• Landau model builder, Generate DFT training sets by phonon and magnetic frozen-in.
• Heisenberg model with DM model builder
• Tight-Binding model builder
• Finite Element Method (FEM), Minimization, molecular dynamics (MD), monte Carlo (MC), and Finite Differences nonlinear solver on large scale continuous model
• Generate Fortran source code from mathematica
• openmp parallelization
• dynamics under external electric field
• Jij of Heisenberge model from DFT, in Liechtenstein manner
• Unfolding
• phonon/magnon calulation from DFT input
• X ray diffraction simulation
• Nudged Elastic Bands (NEB) and Growing String Method (GSM) to explore the phase transition, dynamics, and domain wall structures
• Mollwide projection
• Examples: Boracite, Perovskite (To be added: Spinel, Rutile, Pyrochlore)

Todo:

• implement LLG dynamics
• implement k dot p model builder
• interface to exact diagnalization method
• adding Atomistic Green's Function (AGF) method to study scattering and ultrafast non-equilibrium dynamics
• including electron phonon coupling (EPC) by fitting phonon dependent Tight-Binding (TB) model from DFT molecular dynamics (MD).