This review presents a comprehensive overview of the Unitary Coupled Cluster (UCC) ansatz and related ansätze which are used to solve the electronic structure problem on quantum computers.
,I dunnP restholm, IlirianaQ oqaj, ChristinaB.R iel, To bias V. Rostgaard, Nora Saleh, HannibalM.S chultz, Mark Standland,Jens S. Svenningsen, RasmusTruels Sørensen, JesperV isby,E milie L. Wolff-Sneedorff, Malte Hee Zachariassen, Edmond A. Ziari, Henning O. Sørensen, and Thomas Just Sørensen* [a] To Professor Klaus Bechgaard and Professor ThomasB jørnholm for always teaching to think outside the box Abstract: Ionic self-assembly (ISA) is ap rovenm ethod that exploits non-covalenti nteractions to generate supramolecular materials. Here, we have expanded the scope of this approach fabricating thin films with nanoscopic order maintained over centimeters. Cationiclayers of benzalkonium surfactants form al amellar template. The template is able to host layers of negatively charged polyaromatic functional units, hered emonstrated with b-naphthol-derived azo-dyes. We show that av arietyo ft hese functional building blocks can be incorporated in the lamellar templatet hrough ISA. Sixteen different materials were produced,c haracterized, and processedi nto thin films, with lamellar order perpendicular to the substrate. Thus, ad esign concept is demonstrated in which diverse functional motifs can be isolated and ordered in a2 Dl attice between layers of alkyl chains in bulk and in thin films, in which the molecular orderi sm aintained and alignedt othe substrate.
The negative-AND (NAND) gate is universal for classical computation making it an important target for development. A seminal quantum computing algorithm by Farhi, Goldstone and Gutmann has demonstrated its realization by means of quantum scattering yielding a quantum algorithm that evaluates the output faster than any classical algorithm. Here, we derive the NAND outputs analytically from scattering theory using a tight-binding (TB) model and show the restrictions on arXiv:1806.10682v3 [quant-ph] 27 Dec 2018 P.W.K. Jensen et al./Molecular Realization of a Quantum NAND Tree 2 the TB parameters in order to still maintain the NAND gate function. We map the quantum NAND tree onto a conjugated molecular system, and compare the NAND output with non-equilibrium Green's function (NEGF) transport calculations using density functional theory (DFT) and TB Hamiltonians for the electronic structure. Further, we extend our molecular platform to show other classical gates that can be realized for quantum computing by scattering on graphs.
In this study, we explore the use of molecules and molecular electronics for quantum computing. We construct one-qubit gates using one-electron scattering in molecules and two-qubit controlled-phase gates using electron−electron scattering along metallic leads. Furthermore, we propose a class of circuit implementations, and show initial applications of the framework by illustrating one-qubit gates using the molecular electronic structure of molecular hydrogen as a baseline model.
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