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 ...


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.


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 ...


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 ...


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.


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, ...


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 ...


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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