As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In this work, we first introduce the theoretical foundations to extend the applicability of this theory to the relativistic domain. Then, using the so-called no-pair (np) approximation, we arrive at an approximate treatment of the relativistic effects by focusing on electronic wavefunctions and neglecting explicit contributions from positrons. Within the np approximation the theory becomes similar to the nonrelativistic case, with as unknown only the functional that describes the electron-electron interactions in terms of the 1-RDM. This requires the construction of functional approximations, and we therefore also present the relativistic versions of some common RDMFT approximations that are used in the nonrelativistic context and discuss their properties.
Cited by 1
RodrÃguez-Mayorga et al., Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities
J. Chem. Phys. 157, 194301 (2022) [Crossref]
Authors / Affiliation: mappings to Contributors and OrganizationsSee all Organizations.
- Horizon 2020 (through Organization: European Commission [EC])
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek / Netherlands Organisation for Scientific Research [NWO]