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 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.

Status | Finished |
---|---|

Effective start/end date | 1/01/94 → 1/03/11 |

### Keywords

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

## Activities

## The Utah Workshop on Quantum Methods in Molecular and Solid-State Theory

Joseph FRIPIAT (Poster)

22 Sep 2019 → 27 Sep 2019

Activity: Participating in or organising an event types › Participation in workshop, seminar, course

## 56th Sanibel Symposium

Joseph Fripiat (Poster)

14 Feb 2016 → 19 Feb 2016

Activity: Participating in or organising an event types › Participation in conference