Determinants of Hankel Matrices

The purpose of this paper is to compute asymptotically Hankel determinants for weights that are supported in a semi-infinite interval.The main idea is to reduce the problem to determinants of other operators whose determinant asymptotics are well known.Comment: 18 pages, LaTeX fil

Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots

We analyze the ground state energy and spin of quantum dots obtained from spin density functional theory (SDFT) calculations. First, we introduce a Strutinsky-type approximation, in which quantum interference is treated as a correction to a smooth Thomas-Fermi description. For large irregular dots, we find that the second-order Strutinsky expressions have an accuracy of about 5 percent compared to the full SDFT and capture all the qualitative features. Second, we perform a random matrix theory/random plane wave analysis of the Strutinsky SDFT expressions. The results are statistically similar to the SDFT quantum dot statistics. Finally, we note that the second-order Strutinsky approximation provides, in essence, a Landau Fermi liquid picture of spin density functional theory. For instance, the leading term in the spin channel is simply the familiar exchange constant. A direct comparison between SDFT and the perturbation theory derived ``universal Hamiltonian'' is thus made possible.Comment: Submitted to Physical Review

Electron-Electron Interactions in Isolated and Realistic Quantum Dots: A Density Functional Theory Study

We use Kohn-Sham spin-density-functional theory to study the statistics of ground-state spin and the spacing between conductance peaks in the Coulomb blockade regime for both 2D isolated and realistic quantum dots. We make a systematic investigation of the effects of electron-electron interaction strength and electron number on both the peak spacing and spin distributions. A direct comparison between the distributions from isolated and realistic dots shows that, despite the difference in the boundary conditions and confining potential, the statistical properties are qualitatively the same. Strong even/odd pairing in the peak spacing distribution is observed only in the weak e-e interaction regime and vanishes for moderate interactions. The probability of high spin ground states increases for stronger e-e interaction and seems to saturate around $r_s \sim 4$. The saturated value is larger than previous theoretical predictions. Both spin and conductance peak spacing distributions show substantial variation as the electron number increases, not saturating until $N \sim 150$. To interpret our numerical results, we analyze the spin distribution in the even $N$ case using a simple two-level model.Comment: 10 pages, 12 figures, submitted to Phys. Rev.

Time-Dependent Transport Through Molecular Junctions

We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab initio density functional calculations. We find that the short time response depends on lead structure, bias voltage, and barrier heights both at the molecule-lead contacts and within molecules. Under a low frequency AC bias, the electron flow either tracks or leads the bias signal (capacitive or resistive response) depending on whether the junction is perfectly conducting or not. For high frequency, the current lags the bias signal due to the kinetic inductance. The transition frequency is an intrinsic property of the junctions.Comment: 5 pages, 9 figure

The Role of the Exchange-Correlation Potential in ab initio Electron Transport Calculations

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order perturbation theory. We calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are caused by two factors: changes in the energy gap and the self-interaction error. The error in conductance caused by the former is about one order of magnitude while that caused by the latter ranges from several times to two orders of magnitude, depending on the coupling strength and charge transfer. The implications for accurate quantum transport calculations are discussed.Comment: 4 pages, published version, substantially revised discussion and revisions for clarit