The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate

The equilibrium shape of strained InAs quantum dots grown epitaxially on a GaAs(001) substrate is derived as a function of volume. InAs surface energies are calculated within density-functional theory, and a continuum approach is applied for the elastic relaxation energies.Comment: 4 pages, 1 figure, to appear in "The Physics of Semiconductors

Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory

We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory. For two groups of the HSE(\alpha, \omega) family of exchange-correlation functionals (\omega = 0 and \omega = 0.2\AA) we study the isolated components as well as the combined systems as a function of the amount of exact-exchange (\alpha). We find that hybrid functionals favour electron transfer to the adsorbate. Comparing to experimental work-function data, we report for (\alpha) ca. 0.25 a notable but small improvement over (semi)local functionals for the interface dipole. Although Kohn-Sham eigenvalues are only approximate representations of ionization energies, incidentally, at this value also the density of states agrees well with the photoelectron spectra. However, increasing (\alpha) to values for which the energy of the lowest unoccupied molecular orbital matches the experimental electron affinity in the gas phase worsens both the interface dipole and the density of states. Our results imply that semi-local DFT calculations may often be adequate for conjugated organic molecules on metal surfaces and that the much more computationally demanding hybrid functionals yield only small improvements.Comment: submitted to New Journal of Physics (2013). More information can be found at http://th.fhi-berlin.mpg.de/site/index.php?n=Publications.Publication

Adiabatic quantum simulations with driven superconducting qubits

We propose a quantum simulator based on driven superconducting qubits where the interactions are generated parametrically by a polychromatic magnetic flux modulation of a tunable bus element. Using a time-dependent Schrieffer-Wolff transformation, we analytically derive a multi-qubit Hamiltonian which features independently tunable $XX$ and $YY$-type interactions as well as local bias fields over a large parameter range. We demonstrate the adiabatic simulation of the ground state of a hydrogen molecule using two superconducting qubits and one tunable bus element. The time required to reach chemical accuracy lies in the few microsecond range and therefore could be implemented on currently available superconducting circuits. Further applications of this technique may also be found in the simulation of interacting spin systems.Comment: 11 pages, 6 figure

Time-resolved tomography of a driven adiabatic quantum simulation

A typical goal of a quantum simulation is to find the energy levels and eigenstates of a given Hamiltonian. This can be realized by adiabatically varying the system control parameters to steer an initial eigenstate into the eigenstate of the target Hamiltonian. Such an adiabatic quantum simulation is demonstrated by directly implementing a controllable and smoothly varying Hamiltonian in the rotating frame of two superconducting qubits, including longitudinal and transverse fields and iSWAP-type two-qubit interactions. The evolution of each eigenstate is tracked using time-resolved state tomography. The energy gaps between instantaneous eigenstates are chosen such that depending on the energy transition rate either diabatic or adiabatic passages are observed in the measured energies and correlators. Errors in the obtained energy values induced by finite $T_1$ and $T_2$ times of the qubits are mitigated by extrapolation to short protocol times.Comment: 5 pages, 4 figure

Improved precision scaling for simulating coupled quantum-classical dynamics

We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the Born-Oppenheimer approximation. By employing a framework based on the Koopman-von Neumann formalism, we express the Liouville equation of motion as unitary dynamics and utilize phase kickback from a dynamical quantum simulation to calculate the quantum forces acting on classical particles. This approach allows us to simulate the dynamics of these particles without the overheads associated with measuring gradients and solving the equations of motion on a classical computer, resulting in a super-polynomial advantage at the price of increased space complexity. We demonstrate that these simulations can be performed in both microcanonical and canonical ensembles, enabling the estimation of thermodynamic properties from the prepared probability density.Comment: 19 + 51 page