Activities per year
Project Details
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 Ewaldtype technique allows the efficient and accurate calculation of these lattice sums. A computer program limited to stype atomic functions (FTCHAIN) was written and allows the calculation of electronic properties of infinite linear chains at the HartreeFock level. This technique is now being implemented to take into account the correlation in the linear atomic chains using the MBPT(2) formalism (Manybody perturbation theory) on the one hand, and to study 2D systems at the HartreeFock level on the other hand.
Status  Finished 

Effective start/end date  1/01/94 → 1/03/11 
Keywords
 MBPT
 Ewald
 Poisson
 lattice sums
 polymers
 periodic systems
 HartreeFock
 Fourier
 chains
 perturbation theory
 surface.
 convergence
Activities

The Utah Workshop on Quantum Methods in Molecular and SolidState Theory
Joseph FRIPIAT (Poster)
22 Sep 2019 → 27 Sep 2019Activity: Participating in or organising an event types › Participation in workshop, seminar, course

56th Sanibel Symposium
Joseph Fripiat (Poster)
14 Feb 2016 → 19 Feb 2016Activity: Participating in or organising an event types › Participation in conference