.Gaussian


ANT.Gaussian
interfaces with the popular quantum chemistry code GAUSSIAN03/09 to compute the electronic structure with open boundary conditions in equilibrium and non-equilibrium situations (i.e., zero and finite bias voltage). It follows an onion shell structure, modeling the far electrodes with a parametrized Bethe lattice while computing at the density functional theory level, as implemented in GAUSSIAN03/09, the central scattering region.

Bethe latticeScheme of Bethe lattice conneting a system








Basic functionality:

  • Spin-resolved transmission spectrum [T(E)] in equilibrium (linear response) or out of equilibrium (finite bias voltage) at zero temperature (T.job_name.dat).

  • Total density of states [DOS(E)] and DOS projected on selected atoms and orbitals (DOS.job_name.dat).

  • Orbital eigenchannel analysis (T.job_name.dat, t.job_name.dat, and standard output job_name.log).

  • Average electronic potential on atoms (V.job_name.dat and standard output job_name.log).

  • Mulliken and spin population analysis (Q.job_name.dat and standard output job_name.log). When the DOS is requested, the DOS projected on atoms at a given energy (the default is the Fermi energy) is also dumped into Q.job_name.dat.

Advanced features:
  • Spin manipulation directives for the creation of self-consistent solutions with tailored spin textures.

  • Spin-orbit coupling after selfconsistency.

  • Correlation effects at the Dynamical Mean Field Theory level.

Complementary codes:

CRY2TB: Code for the extraction of Bethe lattice parameters from CRYSTAL calculations.


 
Design provided by Free Web Templates - your source for free website templates