Artaios

Artaios is a code for calculating spin-dependent electron transport properties for molecular junctions in the coherent tunneling regime. It can be employed as a postprocessing tool for output from electronic structure calculations [1, 2]. 

Additionally, the program offers the possibility of calculating local spins by the Mayer local spin analysis scheme and Heisenberg exchange-spin coupling constants with a Green’s function approach [3].

Citation:

Code itself: M. Deffner, L. Groß, T. Steenbock, B. A. Voigt, G. C. Solomon, and C. Herrmann. Artaios — a  code for postprocessing quantum chemical electronic structure calculations, available from https://www.chemie.uni-hamburg.de/ac/herrmann/software/index.html (2008-2017).

The theoretical background of the electron transport module is described in: Herrmann, C., Solomon, G. C., Subotnik, J. E., Mujica, V., Ratner, M. A., Ghost transmission: How large basis sets can make electron transport calculations worse, J. Chem. Phys, 132 (2010) 024103.

JGreen module: Steenbock, T., Tasche, J., Lichtenstein, A. I., Herrmann, C., A green’s-function approach to exchange spin coupling as a new tool for quantum chemistry, J. Chem. Theory Comput. , 11(12) (2015) 5651–5664.

Download:

To obtain the source code, please send an email to carmen.herrmann@chemie.uni-hamburg.de. 

Key features of Artaios 2.0:

• enables the decomposition of total transmission into local contributions
• solves the subsystems secular equations to obtain the subsystem molecular orbitals
• calculates Heisenberg exchange-spin coupling constants using a Green’s function approach [3]
• calculates Mayer local spins [4] and the diradical character [5]
• includes several tools to setup calculations, build junctions, ...

A few examples are provided in the 'examples' directory of the distribution:

• total transmission
• local transmissions
• subsystem molecular orbitals
  Mayer local spins 

Currently supported electronic-structure programs:
Gaussian 09
ADF
NWChem

References:

[1] Herrmann, C., Solomon, G. C., Subotnik, J. E., Mujica, V., Ratner, M. A., Ghost transmission: How large basis sets can make electron transport calculations worse, J. Chem. Phys, 132 (2010) 024103.
[2] Herrmann, C., Solomon, G. C., Ratner, M. A., Organic radicals as spin filters, J. Am. Chem. Soc., 132 (2010) 3682–3684.
[3] Steenbock, T., Tasche, J., Lichtenstein, A. I., Herrmann, C., A green’s-function approach to exchange spin coupling as a new tool for quantum chemistry, J. Chem. Theory Comput. , 11(12) (2015) 5651–5664.
[4] E. Ramos-Cordoba, E. Matito, I. Mayer, P. Salvador, Toward a Unique Definition of the Local Spin, J. Chem. Theory Comput. 2012, 8, 1270-1279.
[5] E. Ramos-Cordoba, P. Salvador, Diradical character from the local spin analysis, Phys. Chem. Chem. Phys. 2014, 16, 9565.