Username:
Password:

DFTB+ NEGF

This is a feature prerelease, not an official stable version:

  • It has been not tested as well as the stable version.
  • The structure of the input and output files may be changed without further notice when this feature becomes part of the official stable version.
  • Additional to the usual ones, you have to cite the following article, when publishing results:
    • A. Pecchia, L. Salvucci, G. Penazzi and A. Di Carlo, New Journal of Physics 10, 065022 (2008).

Download

You must provide your user name and password in the login box on the left, in order to access the files. If you don't have a user name and a password yet, please register first.

Please note, that this version of DFTB+ is not available for commercial customers yet.

Prerequisites

In order to compile the code, you'll need the following programs/libraries on your system:

  • Intel Fortran Compiler
  • C-preprocessor cpp
  • awk
  • GNU make (version >= 3.79.1)
  • LAPACK/BLAS libraries (or compatible)

In order to execute the tests and compare them against precalculated results (autotest) you additionally need:

Compilation

See the README file in the source for compilation instructions.

The code had been successfully compiled and tested by the developers (using the tests in the autotest system) on the following architectures:

Machine

System

Compiler

BLAS/LAPACK

x86_64

Linux

Intel Fotran (em64t) 12.1

MKL 10.3

Changes

Changes in r4305:

Several bug fixes.

Changes in r4198:

Bugfix:

Problems related to more than 2 contacts fixed.

Speedup:

Extended dense algebra also on contact-molecule blocks, which in conjunction to open-mp parallel M*M multiplications leads to a considerable speed up of the contour G.F. (depending on number of cores and architecture)

Changes with respect to the official DFTB+ release:

Non-Equilibrium Electron transport calculation:

The possibility of calculating electron transport using the non-equilibrium Greens function formalism had been implemented.