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We consider an analytically tractable model that exhibits the main features of the Page curve characterizing the evolution of entanglement entropy during evaporation of a black hole. Our model is a gas of noninteracting fermions on a lattice that is released from a box into the vacuum. More precisely, our Hamiltonian is a tight-binding model with a defect at the junction between the filled box and the vacuum.

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Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, MN 55455, USA.

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A derivation of a tight-binding model from Schrödinger formalism for various topologies of position-based semiconductor qubits is presented in the case of static and time-dependent electric fields. The simplistic tight-binding model enables the description of single-electron devices at a large integration scale. The case of two electrostatically Wannier qubits (also known as position-based qubits) in a Schrödinger model is presented with omission of spin degrees of freedom.

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Two approaches are presented here to analyze the absorption resonances between carbynes and cyclo[n]carbons, namely the analytical tight-binding model to calculate the optical selection rules of cumulenic atomic rings and chains and thetime-dependent density functional theory for the optical investigation of polyynic carbon ring and chains. The optical absorption spectra of the carbon ring match that of the finite chain when their eigen energies align following theNring=2Nchain+2rule, which states that the number of atoms in an atomic ringNringis twice the number of atoms on a finite chainNchainwith two additional atoms. Two representative atomic chains are chosen for our numerical calculations, specifically carbynes withN=7and8carbon atoms as optical resonance spectra match to a recently synthesized carbon ring called cyclo[18]carbon.

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The previously introduced workflow to achieve an energetically and structurally optimized description of frontier bonds in quantum mechanical/molecular mechanics (QM/MM)-type applications was extended into the regime of computational material sciences at the example of a layered carbon model systems. Optimized QM/MM link bond parameters at HSEsol/6-311G(d,p) and self-consistent density functional tight binding (SCC-DFTB) were derived for graphitic systems, enabling detailed investigation of specific structure motifs occurring in graphene-derived structures quantum-chemical calculations. Exemplary molecular dynamics (MD) simulations in the isochoric-isothermic (NVT) ensemble were carried out to study the intercalation of lithium and the properties of the Stone-Thrower-Wales defect.

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