Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems |
| |
Authors: | B Bories S Evangelisti D Maynau T Leininger |
| |
Institution: | (1) Laboratoire de Physique Quantique, UMR 5626, Université Toulouse III, 118, route de Narbonne, 31062 Toulouse, France |
| |
Abstract: | A method for the calculation of the electronic energy of a correlated system is presented. This approach is based on the reconstruction of the total two-body reduced density matrix by doing separate configurations interaction calculations on fragments. The method has been tested on Van der Waals systems and has been implemented by considering restrictive N-representability conditions. It is shown that the computational strategy presented in this work can describe with good accuracy weak dispersion interactions, and considerably lowers the size-consistency error of a classical configuration interaction calculation. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|