6 papers
Dynamical downfolding for localized quantum states
Mariya Romanova, Guorong Weng, Arsineh Apelian +1
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the corr…
Reduced scaling of optimal regional orbital localization via sequential exhaustion of the single-particle space
Guorong Weng, Mariya Romanova, Arsineh Apelian +2
Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characte…
Stochastic many-body calculations of moiré states in twisted bilayer graphene at high pressures
Mariya Romanova, Vojtech Vlcek
Atomistic first principles many-body computational studies were so far limited by the system size. In this work, we apply and expand the stochastic GW method allowing calculations…
Are multi-quasiparticle interactions important in molecular ionization?
Carlos Mejuto-Zaera, Guorong Weng, Mariya Romanova +4
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasipa…
Decomposition and embedding in the stochastic self-energy
Mariya Romanova, Vojtěch Vlček
We present two new developments for computing excited state energies within the approximation. First, calculations of the Green's function and the screened Coulomb interaction…
Symmetry aspects of spin-filtering in molecular junctions: hybridization and quantum interference effects
Dongzhe Li, Rajdeep Banerjee, Sourav Mondal +4
Control and manipulation of electric current and, especially, its degree of spin polarization (spin filtering) across single molecules are currently of great interest in the field…