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The 5th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers

[English] 平成30年3月29-30日に、大阪市立大学で “Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers” に関する第5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。 The 5th International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers 日時:2018年3月29日(木)、30日(金) 場所:大阪市立大学 学術情報総合センター6階セミナールーム 海外招待講演者及び講演題目等の詳細はこちら 連絡先:佐藤和信(大阪市大院理

Behaviour of DFT-based approaches to the spin– orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo)

Phys. Chem. Chem. Phys., accepted (2017). DOI: 10.1039/C7CP05533a Spin–orbit contributions to the zero-field splitting (ZFS) tensor (DSO tensor) of MIII(acac)3 complexes (M = V, Cr, Mn, Fe and Mo; acac = acetylacetonate anion) are evaluated by means of ab initio (a hybrid CASSCF/MRMP2) and DFT (Pederson–Khanna (PK) and natural orbital-based Pederson–Khanna (NOB-PK)) methods, focusing on the behaviour of […]

Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes

Phys. Chem. Chem. Phys., accepted (2017). DOI: 10.1039/C7CP03850J The fictitious spin-1/2 Hamiltonian approach is the putative method to analyze the fine-structure/hyperfine ESR spectra of high spin metallocomplexes having sizable zerofield splitting (ZFS), thus giving salient principal g-values far from around g = 2 without explicitly providing their ZFS parameters in most cases. Indeed, the significant departure of the g-values […]

Synthesis and Magnetic Properties of Trioxytriphenylamine Dimers in Di(radical cationic) States

Chem, Eur. J., accepted (2017). DOI: 10.1002/chem.201703220   Three structural isomers of trioxytriphenylamine (TOT) dimers, 4,4”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (4), 3,3”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (5), and 3,4”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (6) were prepared and their electronic and magnetic properties in the di(radical cationic) states were investigated. The X-ray crystal structure analysis demonstrated that the TOT moieties of all the di(radical cation)s have planar structures […]

The 4th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers

[English] 平成29年3月29-30日に、大阪市立大学で “Quantum Chemistry on Quantum Computers” に関する第4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。 Joint WS on AI Applications to Univ. Education/Administration and QC/QCC-on-QCs: Quantum Algorithm 2017 (International OCU Chemistry/Molecular materials Science Seminar: The 4th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers) 日時:2017年3月29日(水)、30日(木) 場所:大阪市立大学 高原記念館 海外招待講演者及び講演題目等の詳細はこちら 連絡先:佐藤和信(大阪市大院理

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules

J. Phys. Chem. A 120, pp.6459-6466 (2016). DOI: 10.1021/acs.jpca.6b04932 Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial […]

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 […]

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