2019/01/31 by Yann in 't Veld, Yann in ’t Veld, Malte Schüler +5
Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Bandwidth (computing) #Computer science #Condensed matter physics #Coulomb #Density matrix renormalization group #Electron #Graphene #Graphene research and applications #Hamiltonian (control theory) #Hubbard model #Mathematical optimization #Mathematics #Physics #Quantum and electron transport phenomena #Quantum mechanics #Renormalization #Renormalization group #Statistical physics #cond-mat.str-el #quant-ph
paper · pdf · doi:10.1088/1361-648x/ab36fe
published as J. Phys.: Condens. Matter 31 465603 (2019) · New appendix on benzene
arxiv created 2019/03/28 · openalex publication_date 2019/07/30 · arxiv updated 2019/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The theory of correlated electrons is currently moving beyond the paradigmatic Hubbard U, towards the investigation of intersite Coulomb interactions. Recent investigations have revealed that these interactions are relevant for the quantitative description of realistic materials. Physically, intersite interactions are responsible for two rather different effects: screening and bandwidth renormalization. We use a variational principle to disentangle the roles of these two processes and study how appropriate the recently proposed Fock treatment of intersite interactions is in correlated systems. The magnitude of this effect in graphene is calculated based on cRPA values of the intersite interaction. We also apply the variational principle to benzene and find effective parameters comparable to those obtained by ab initio density matrix downfolding.