Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?
|Title||Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?|
|Publication Type||Palaiseau Article|
|Aouina, A, Gatti, M, Reining, L|
|Publisher||The Royal Society of Chemistry|
|Year of Publication||2020|
The many-body problem cannot in general be solved exactly, and one of the most prominent approximations is to build perturbation expansions. A huge variety of expansions are possible, which differ by the quantity to be expanded, the expansion variable, the starting point, and ideas of how to re-sum or terminate the series. Although much has been discussed and much has been done, some choices were made for historical reasons, in particular, limited computation or storage capacities. The present work aims to examine the justification for different choices made in different contexts, by comparing the components of functionals based on Green’s functions on the one side, and on the charge density on the other side. Of particular interest will be the question of how to build an optimal starting point for the approximation of non-local quantities, making use of near- or far-sightedness, and daring to consider models beyond the homogeneous electron gas. This will include the use of connector approximations. We will also discuss why it is a good idea to build functionals of the density.