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Nanodcal Nanodcal is implemented with real space density functional theory (DFT) using the Keldysh nonequilibrium Green’s function formalism (NEGF). It can calculate nonlinear and non-equilibrium quantum transport properties of two-probe open device structures. The software uses linear combination of atomic orbitals (LCAO) to expand physical quantities and ...


6

OpenMX OpenMX is another LCAO code (similar to SIESTA) which is implemented in C. It also implements the NEGF formalism similar to TranSiesta. It is open source.


5

Boltzmann Transport Transport of electrons in the presence of electric field and magnetic field can be described uisng Boltzmann transport equation. There are Classical and semi-classical formalisms and a detailed analysis can be found here. Codes like BoltzTrap2, BoltzWann, LanTrap etc. have implemented BTE and can be used to study thermoelectric and ...


5

I provide more information about the tools for quantum transport. KITE KITE is an open-source Python/C++ software suite for real-space tight-binding (TB) simulations of electronic structure and bulk quantum transport properties of disordered systems scalable to multi-billions of atomic orbitals. Kwant Kwant is a free (open source), powerful, and easy to use ...


5

TranSIESTA (SIESTA) TranSIESTA is an LCAO code (similar to OpenMX) which is implemented in fortran. The NEGF methods here allows N>=1 -terminal calculations as well as real space self-energies (for single device/defect calculations). It is open source.


5

I recommend the use of Multiwfn package. This software is free with Windows/Linux versions. It uses the wave function calculated from other software. From the site: Briefly speaking, Multiwfn can perform wavefunction analyses based on outputted file of almost all well-known quantum chemistry programs, such as Gaussian, ORCA, GAMESS-US, Molpro, NWChem, ...


4

By the "metal cores", If you're referring to the overlapping of wave functions of electrons of metal ions separated by a distance, then you can in principle use quantum ESPRESSO to get some insights. You can define a CIF file with the ions separated at varying distances from each other and visualize the electronic density. Apart from quantum ...


3

I believe the plane-wave codes can utilise a form of the wave-function matching technique to calculate device modes coupled to scattering states in the bulk parts, see e.g. http://dx.doi.org/10.1103/PhysRevB.74.245404.


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