86 citations · 462 across the 18 of their papers we have counts for
4 papers · 1 filter
Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
Sumanta Bhandary, Emiliano Poli, Gilberto Teobaldi +1
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes…
Designing a mechanically driven spin-crossover molecular switch via organic embedding
Sumanta Bhandary, Jan M. Tomczak, Angelo Valli
Among spin-crossover complexes, Fe-porphyrin (FeP) stands out for molecular spintronic applications: An intricate, yet favourable balance between ligand fields, charge transfer, an…
Self-energy self-consistent density functional theory plus dynamical mean field theory
Sumanta Bhandary, Karsten Held
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density fun…
Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order
Sumanta Bhandary, Elias Assmann, Markus Aichhorn +1
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maxi…