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Transport through an Anderson junction (two macroscopic electrodes coupled to an Anderson impurity) is dominated by a Kondo peak in the spectral function at zero temperature. The exact single-particle Kohn-Sham potential of density functional theory reproduces the linear transport exactly, despite the lack of a Kondo peak in its spectral function. Using Bethe ansatz techniques, we calculate this potential exactly for all coupling strengths, including the cross-over from mean-field behavior to charge quantization caused by the derivative discontinuity. A simple and accurate interpolation formula is also given.
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We consider the theory of Kondo effect and Fano factor energy dependence for magnetic impurity (Co) on graphene. We have performed a first principles calculation and find that the two dimensional $E_1$ representation made of $d_{xz},d_{yz}$ orbitals is likely to be responsible for the hybridization and ultimately Kondo screening for cobalt on graphene. There are few high symmetry sites where magnetic impurity atom can be adsorbed. For the case of Co atom in the middle of hexagon of carbon lattice we find anomalously large Fano $q$-factor, $qapprox 80$ and strongly suppressed coupling to conduction band. This anomaly is a striking example of quantum mechanical interference related to the Berry phase inherent to graphene band structure.
This paper establishes the applicability of density functional theory methods to quantum computing systems. We show that ground-state and time-dependent density functional theory can be applied to quantum computing systems by proving the Hohenberg-Kohn and Runge-Gross theorems for a fermionic representation of an N qubit system. As a first demonstration of this approach, time-dependent density functional theory is used to determine the minimum energy gap Delta(N) arising when the quantum adiabatic evolution algorithm is used to solve instances of the NP-Complete problem MAXCUT. It is known that the computational efficiency of this algorithm is largely determined by the large-N scaling behavior of Delta(N), and so determining this behavior is of fundamental significance. As density functional theory has been used to study quantum systems with N ~ 1000 interacting degrees of freedom, the approach introduced in this paper raises the realistic prospect of evaluating the gap Delta(N) for systems with N ~ 1000 qubits. Although the calculation of Delta(N) serves to illustrate how density functional theory methods can be applied to problems in quantum computing, the approach has a much broader range and shows promise as a means for determining the properties of very large quantum computing systems.
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that drives the system to the regime of the integer quantum Hall effect (IQHE). As the filling of the emerging Landau levels proceeds, two main features results: i) the EE energy minimizes with a discontinuous derivative at every integer filling factor $ u$; and ii) the EE potential display sharp discontinuities at every integer $ u$. The present contribution provides a natural improvement as compared with the widely used local-spin-density approximation (LSDA), since the EE energy functional fully contains the effect of the magnetic field, and includes an inter-layer exchange coupling for multilayer systems. As a consistency test, the LSDA is derived as the leading term of a low-field expansion of the EE energy and potential.
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.
We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup one of the electrodes serves as a probe (STM tip), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn-Sham one. As illustrative examples we apply our scheme to calculate the spectral functions of two non-trivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.
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