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Integrated open software suite for nanoscale modeling version 1.03
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model and atomistic quantum transport at nanoscale
many-body nonequilibrium phenomena
material & device modeling
Transport features of DFTB+XT
The detailed description of all transport features will be available in the DFTB+XT & TraNaS OpenSuite Guide.- Multi-terminal electron and phonon quantum transport with equilibrium electrodes (phonon transport will be available soon)
- Model (tight-binding) and atomistic (DFTB) Hamiltonians
- Green function method for coherent Landauer-Büttiker transport
- Self-consistent DFTB+NEGF method
- Many-body nonequilibrium Green funtion method for elastic dephasing
- Many-body nonequilibrium Green funtion method for Hubbard electron-electron interaction (will be available soon)
- Self-consistent DFTB+MBNGF method
- External elecric fields and electrostatic gates for device modeling
- Python scripts for calculation of material parameters, electrical and thermoelectric properties, etc.
- Python scripts for flexible device modeling, calculation of IV curves, STM images and spectroscopy, etc.
New features to appear in future
- Time-dependent transport
- Many-body nonequilibrium Green funtion method for electron-vibron(phonon) and vibron-vibron interactions
- Many-body master equation method for weak coupling to electrodes
- Nonequilibrium forces and nonadiabatical molecular dynamics
- Interface with the quantum chemical code CP2K for semi-empirical, DFT and ab initio Hamiltonians
- Integration of the elements of finite-element code ELMER for device modeling with complex geometries
General common features of DFTB+ and DFTB+XT
- Non-scc and scc calculations for clusters and periodic systems (with arbitrary K-point sampling)
- Spin polarized calculations with colinear and non-colinear spin
- Lattice optimisation
- Geometry optimization with constraints
- Vibrational frequency calculation.
- Molecular dynamics (NVE, NPH, NVT and NPT ensambles)
- Dispersion correction (van der Waals interaction)
- 3rd order correction and other DFTB3-features
- Ability to treat f-electrons
- LDA+U (DFTB+U) extension
- Spin orbit coupling
- Pseudo self interaction correction
- Various types of external electrical fields, QM/MM coupling via fields
- Time dependent DFTB in the Casida-formulation
- Extended Lagrangian Born-Oppenheimer MD (XLBOMD)
- OpenMP and MPI parallelisation
- Automatic code validation (autotest system)
- User friendly, extensible input format (HSD)
- Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)