TB Home Page
October 2006
TB 1.0
A program for Tight Binding Theory
by
Tiqing Liu and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455
TB 1.0 description:
TB is a FORTRAN 77 computer program for the calculation of potential
energy surfaces and analytical gradients of systems involving Ni, Cu, Pd,
Ag,
Pt, or Au and C and/or H by using tight binding theory. Tight binding
theory
is a highly parametrized extended Hueckel theory, and the present
implementation
includes an explicit term representing the pairwise repulsion between atomic
cores. The present also code includes a Hubbard-type penalty term.
The overlap integral is not included in the secular equation. The radial
parts
of the Hamiltonian matrix elements are parametrized using the functional
forms
of Lathiotakis et al. and Wang and Mak or the Wolfberg-Holmholz scheme; the
angular parts are evaluated by the Slater-Koster scheme. The program is
built
as a subroutine accepting the coordinates of the system from the caller and
returning the energy of the system and the first derivatives of the energy
with
respect to the Cartesian coordinates of each atom in the system.
TB 1.0.1:
Incorporates a single bugfix (size of the array passed to dspev).
TB 1.0 Manual:
- text format
(87k)
TB 2.0
A program for Tight Binding Theory
by
Grażyna Staszewska, Tiqing Liu and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455
This implementation includes an explicit term representing the repulsion between atomic cores as well as terms dependent on many-body
interactions. The present code also includes a Hubbard-type penalty term. The overlap integral is not included in the secular equation. Version 2.0 of TB is restricted to homonuclear systems composed of Al atoms. The dimension of the matrix is 4*N, where N is the number of Al atoms in the nanoparticle, and electronic wave functions are expanded in a basis of 4 atomic orbitals: 3s,3p_x,3p_y and 3p_z; Al has 3 valence electrons. The code may be applied to neutral clusters.
The radial parts of the Hamiltonian matrix elements are parametrized in 6 different ways as described in:
Grażyna Staszewska, Przemysław Staszewski, Nathan E. Schultz and Donald G. Truhlar,
"Many-body tight binding model for aluminum nanoparticles,"
Physical Reviews B, 71, 045423 (2005) (Read at APS)
(1) MBTB-S - many-body tight-binding based on screening,
(2) MBTB-CN - many-body tight-binding based on coordination number,
(3) MBTB-BA - Many-body tight-binding based on bond-angle correction,
and three versions of pair-wise tight binding:
(4) TB-OWH - optimized Wolfsberg-Helmholz approximation
(5) TB-EWH - extended Wolfsberg-Helmholz approximation
(6) TB-WH - Wolfsberg-Helmholz approximation.
The angular parts are evaluated by the Slater-Koster scheme. The current version is available for energies only and does not include analytical gradients.
TB 2.0 Manual:
- text format
(26k)
TB 2.1
A program for Tight Binding and Tight Binding-Configuration Interaction Theories
by
Mark A. Iron, Grażyna Staszewska, Tiqing Liu and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455
This implementation, still under development, will enable on to run both TB and TBCI for aluminum. Analytical gradients
for both methods have been implemented. This version, in principle, will allow the calculation of
multi-nuclear systems, although some parameters may be missing.
This version will be available Winter 2006.
To obtain TB:
The TB package is available for downloading (Web access only) through
Donald G. Truhlar at the University of Minnesota. To obtain TB from
the University of Minnesota, print, fill out, and sign the license form
(available below) and fax it to 612-626-9390. You will then receive by
email the password required for downloading. TB distribution
at the University of Minnesota is currently being handled by Software Manager.