Search Results - "Fertitta, Edoardo"

From Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces by Lupo, Carla, Sheridan, Evan, Fertitta, Edoardo, Dubbink, David, Pickard, Chris J., Weber, Cedric

“…Using spin-assisted ab initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e…”
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Study of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction by Fertitta, Edoardo, Das, Sujit, Banerjee, Debalina, Ebrahimi, Farbod, Barraud, Clément, Du, Kai, Tian, He, Pickard, Chris J., Weber, Cedric, Ramesh, Ramamoorthy, Littlewood, Peter, Dubbink, David

“…Double perovskite oxides, with generalized formula A 2 BB ′ O 6 , attract wide interest due to their multiferroic and charge transfer properties. They offer a…”
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Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT by Fertitta, Edoardo, Voloshina, Elena, Paulus, Beate

“…The adsorption of multivalent thiols on gold (111) surface was investigated using density functional theory applying the Perdew–Burke–Ernzerhof functional…”
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Cascade catalysis of highly active bimetallic Au/Pd nanoclusters: structure-function relationship investigation using anomalous small-angle X-ray scattering and UV-Vis spectroscopy by Haas, Sylvio, Fenger, Robert, Fertitta, Edoardo, Rademann, Klaus

“…Recently, a so‐called `crown‐jewel' concept of preparation of Au/Pd‐based colloidal nanoclusters has been reported [Zhang, Watanabe, Okumura, Haruta & Toshima…”
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Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor by El Khatib, Muammar, Brea, Oriana, Fertitta, Edoardo, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry, Paulus, Beate

“…The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level. They are hydrogen linear…”
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Energy-weighted density matrix embedding of open correlated chemical fragments by Fertitta, Edoardo, Booth, George H

“…We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and…”
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Rigorous wave function embedding with dynamical fluctuations by Fertitta, Edoardo, Booth, George H

“…Phys. Rev. B 98, 235132 (2018) The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization…”
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From Slater to Mott physics: epitaxial engineering of electronic correlations in oxide interfaces by Lupo, Carla, Sheridan, Evan, Fertitta, Edoardo, Dubbink, David, Pickard, Chris J, Weber, Cedric

“…Using spin-assisted ab-initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e…”
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Fully Algebraic and Self-consistent Effective Dynamics in a Static Quantum Embedding by Sriluckshmy, P. V, Nusspickel, Max, Fertitta, Edoardo, Booth, George H

“…Phys. Rev. B 103, 085131 (2021) Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system,…”
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On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems through the multireference method of increments by Fertitta, Edoardo, Paulus, Beate, Barcza, Gergely, Legeza, Örs

“…The Method of Increments (MoI) has been employed using a multireference approach to calculate the dissociation curve of beryllium ring-shaped clusters Be$_n$…”
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