A next generation quantum transport simulation tool
GOLLUM is a program that computes the charge, spin and thermal transport properties of multi-terminal nano-scale junctions.
The program can compute transport properties of either user-defined systems described by a tight-binding Hamiltonian, or more material-specific properties of systems composed of real atoms described by DFT Hamiltonians.
GOLLUM delivers the following functionalities
1. Simulates multi-terminal devices
2. Reads either Tight-Binding or DFT hamiltonians
3. Computes charge transport- Number of open scattering channels- Electronic transmission and reflection coefficients- Shot-noise
4. Computes heat transport- Thermal conductance due to both electrons and phonons- Thermopower (Seebeck coefficient)- Peltier coefficient- Thermoelectric Figure of merit ZT
5. Computes spin transport- Collinear spins systems- Non-collinear spins systems- Systems with strong spin-orbit interaction
6. Computes phonon transport- Number of open phononic scattering channels- Phononic transmission and reflection coefficients
7. Computes the full scattering matrix
8. Computes zero-voltage as well as I-V curves
9. Handles vdW and LDA+U functionals
10. Allows spectral adjustment for strongly correlated systems
11. Computes band-structure, density of state and number of open channels of leads
12. Covers large samples enabling to analize ballistic to diffusive regimes
13. Interfaced to DFT codes:
- Siesta code which uses a localized basis set,
- Plane wave codes such as Castep, VASP, ABINIT and Quantum-Espresso through Wannier Hamiltonians from the Wannier90 code.
Version 3.0 will come with
Kondo & Coulomb blockade physics
Magnetic field and integer quantum Hall effect
Info about Local charge, spin, current and spin-current densities inside the scattering region
Scripts to handle multiscale simulations