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平成27年5月22日に第2回国際セミナー “Quantum Chemistry on Quantum Computers” を開催します。

[English] 平成27年5月22日に、大阪市立大学で “Quantum Chemistry on Quantum Computers” に関する第2回国際セミナーを開催します。 皆様のご参加をお待ちしております。 International OCU Chemistry/Molecular materials Science Seminar: The 2nd WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers 日時:2015年5月22日(金)16:30 – 18:30 場所:大阪市立大学 大学院理学研究科 第8講義室(F216) 海外招待講演者及び講演題目: Dr. Stefano Pittalis, CNR-Instituto Nanoscience, Center S3, Univ. of Modena & Reggio Emilia, Italy “A round-trip journey from spin-entanglement in atoms and molecules to density functional theory” Dr. Carlo Andrea Rozzi, CNR-Instituto Nanoscience, Center S3, Univ. of Modena & Reggio Emilia, Italy “Ultrafast dynamics in light-harvesting and photovoltaics: a theoretical and experimental investigation” 連絡先:佐藤和信(大阪市大院理 sato@sci.osaka-cu.ac.jp)

平成27年1月8日に国際セミナー “Quantum Chemistry on Quantum Computers” を開催します。

[English] 平成27年1月8日に、大阪市立大学で “Quantum Chemistry on Quantum Computers” に関する国際セミナーを開催します。 皆様のご参加をお待ちしております。 The Jan. 2015 International Seminar on Quantum Chemistry on Quantum Computers 日時:2015年1月8日(木)9:30-18:00 場所:大阪市立大学 高原記念館 URL: http://www.osaka-cu.ac.jp/ja/about/university/access#sugimoto 事前参加登録:不要 参加登録費:無料 海外招待講演者及び講演題目など: Dr. James Whitfield, Univ. of Vienna, Austria “Electronic dynamics and structure on quantum computers” Dr. Stefano Pittalis, CNR-Instituto Nanoscience, Univ. of Modena & Reggio Emilia, Italy “A round-trip journey from spin-entanglement in atoms and molecules to density functional theory” Dr. Nikesh Dattani, Oxford Univ., UK “Quantum factorization of large numbers by a small number of spin qubits” (provisional) Dr. Daniel Burgarth, Aberystwyth Univ., UK “Global quantum control of client nuclear spin qubits by a single electron spin qubit” (provisional) 連絡先:佐藤和信(大阪市大院理 sato@sci.osaka-cu.ac.jp)

Adiabatic Quantum Computing with Spin Qubits Hosted by Molecules

Phys. Chem. Chem. Phys., accepted. DOI:10.1039/C4CP04744C  A molecular spin quantum computer (MSQC) requires electron spin qubits which pulse-based electron spin/magnetic resonance (ESR/MR) techniques can afford to manipulate for implementing quantum gate operations in open shell molecular entities. Importantly, nuclear spins which are topologically connected, particularly in organic molecular spin systems are client qubits, while electron spins play a role of bus qubits. Here, we introduce the implementation for an adiabatic quantum algorithm, suggesting the possible utilization of molecular spins with optimized spin structures for MSQCs. We exemplify the utilization of an adiabatic factorization problem of 21, comparing with the corresponding nuclear magnetic resonance (NMR) case. Two molecular spins are selected: One […]

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affecte

Phys. Chem. Chem. Phys., 16, pp.9171-9181 (2014). DOI:10.1039/c4cp00822g    The CASSCF and the hybrid CASSCF–MRMP2 methods are applied to the calculations of spin–spin and spin–orbit contributions to the zero-field splitting tensors (D tensors) of the halogen-substituted spin- septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit term of the D ten- sors (DSO tensors). The calculations reproduced experimentally determined |D| values within an error of 15%. Halogen substitutions at the 3,5-positions are less influential in the spin–spin dipolar (DSS) term of 2,4,6-trinitrenopyridines, although the DSO terms are strongly affected by the introduction of heavier halogens. The absolute sign of the DSO value (D = DZZ  (DXX + DYY)/2) […]

Pulsed electron spin nutation spectroscopy for weakly exchange-coupled multi-spin molecular systems with nuclear hyperfine couplings: a general approach to bi- and triradicals and determination of their spin dipolar and exchange interactions

Molecular Physics, 111, published on the web on July 4, 2013 DOI:10.1080/00268976.2013.811304   Weakly exchange-coupled biradicals have attracted much attention in terms of their dynamic nuclear polarisation application in NMR spectroscopy for biological systems or the use of synthetic electron-spin qubits in quantum information processing/quantum-computing technology. Analogues multi-partite molecular systems are important in entering a new phase of the relevant fields. Many stable organic biradicals known so far have nitrogen nuclei at their electron spin sites, where singly occupied molecular orbitals are dominating and large hyperfine couplings occur. A salient feature of such weakly exchange-coupled molecular systems in terms of electronic spin structures is underlain by small zero-field splitting (ZFS) […]