Use of Quadrupolar Nuclei for Quantum Information processing by Nuclear Magnetic Resonance: Implementation of a Quantum Algorithm

Physical implementation of Quantum Information Processing (QIP) by liquid-state Nuclear Magnetic Resonance (NMR), using weakly coupled spin-1/2 nuclei of a molecule, is well established. Nuclei with spin$>$1/2 oriented in liquid crystalline matrices is another possibility. Such systems have multiple qubits per nuclei and large quadrupolar couplings resulting in well separated lines in the spectrum. So far, creation of pseudopure states and logic gates have been demonstrated in such systems using transition selective radio-frequency pulses. In this paper we report two novel developments. First, we implement a quantum algorithm which needs coherent superposition of states. Second, we use evolution under quadrupolar coupling to implement multi qubit gates. We implement Deutsch-Jozsa algorithm on a spin-3/2 (2 qubit) system. The controlled-not operation needed to implement this algorithm has been implemented here by evolution under the quadrupolar Hamiltonian. This method has been implemented for the first time in quadrupolar systems. Since the quadrupolar coupling is several orders of magnitude greater than the coupling in weakly coupled spin-1/2 nuclei, the gate time decreases, increasing the clock speed of the quantum computer.Comment: 16 pages, 3 figure

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2_2O on TiO2_2(110)

Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H$_2$O occupied levels is still lacking. For experiment, this is due to the H$_2$O levels being obscured by hybridization with TiO$_2$(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H$_2$O-TiO$_2$(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) $G_0W_0$, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H$_2$O on TiO$_2$(110). We perform this separation as a function of H$_2$O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO$_2$(110) surface, the H$_2$O 3a$_1$ and 1b$_1$ levels are broadened into several peaks between 5 and 1 eV below the TiO$_2$(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H$_2$O adsorbed intact and dissociated on stoichiometric TiO$_2$(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H$_2$O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QP$GW$ (scQP$GW$1) to obtain the ionization potential of the H$_2$O-TiO$_2$(110) interface.Comment: 12 pages, 12 figures, 1 tabl

Structure and properties of ilmenite from first principles

Published versio

First-principles calculations of the phase stability of TiO2

Published versio