MBPT_LCAO is an abbreviation for Many-Body Perturbation Theory (MBPT) done with Linear Combination of Atomic Orbitals. The package is a tool to determine and analyse the electronic structure of matter. The so far implemented features include Hartree-Fock (HF), time-dependent density functional theory (TDDFT), Hedin's GW calculations for finite systems (molecules, atoms) and TDDFT for bulk systems. GW for bulk systems will be implemented as to next.

Localized basis functions are used to span the spatial dependency of quantities. The short-sightedness of these functions is a prerequisite for algorithms of favourable complexity scaling. For instance, TDDFT calculation of optical absorption strength in molecules and electron-energy loss spectra of bulk systems grows with the third power of the number of atoms in the unit cell. The GW has also $O(N^3)$ complexity scaling.

Please see also our Python-based version at GitHub: https://github.com/cfm-mpc/pyscf




Obtaining the code


Running the code


For developers

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