The use of the Fourier transform in the electronic structure calculation of one- and two-dimensional periodic systems

Project: Research

Description

Quantum chemistry methods applied to the electronic structure calculation of 1D and 2D periodic systems require the evaluation of lattice sums appearing in the coulomb and exchange terms. The Fourier space representation combining the Poisson summation formula with an Ewald-type technique allows the efficient and accurate calculation of these lattice sums. A computer program limited to s-type atomic functions (FTCHAIN) was written and allows the calculation of electronic properties of infinite linear chains at the Hartree-Fock level. This technique is now being implemented to take into account the correlation in the linear atomic chains using the MBPT(2) formalism (Many-body perturbation theory) on the one hand, and to study 2D systems at the Hartree-Fock level on the other hand.
StatusFinished
Effective start/end date1/01/941/03/11

Keywords

  • MBPT
  • Ewald
  • Poisson
  • lattice sums
  • polymers
  • periodic systems
  • Hartree-Fock
  • Fourier
  • chains
  • perturbation theory
  • surface.
  • convergence