Introduction
Solidum is the package to perform semi-empirical solid state Hartree-Fock calculations in the basis of local atomic orbitals written by I.V. Popov, D.D. Raenko and A.L. Tchougréeff.
Current version only supports the case when three- and four-centre two-electronic integrals are neglected (NDO and NDDO classes of methods). Programming uses our library CARTESIUS_FORT.
The most impotrant feature of the solidum package is that it produces the full description of the electronic structure of a crystal (electronic densities, Bloch states, band energies) packed in the unperturbed Green's function which can be used as input for our GoGreenGo code. Some additional features are:
- User can specify his own core charges, core attraction parameters, resonance parameters and STO orbital exponents;
- symmetrization of the density matrix is possible if required;
- some other goodies...
Resources: The program is accessible for the registered users of the NetLaboratory system. Please visit the (pre)registaration web page.
Documentation:
A short solidum reference is available on-line.
Publications: when using this program please quote
- In preparation
