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特別講演会のお知らせ(Dr. Jiang Ying)

  • 大阪大学共同研究推進プログラムにより、北京大学教授(Dr. Jiang Ying)を招いて、走査プローブ顕微鏡の理論と実験結果のシミュレーションに関する特別講演会を開催いたします。御来聴を歓迎します。

[1] 特別講演会
題目:Magnetism and spin transport in transition metal organometallic clusters
日時:1月23日(月)10:00 ~ 13:00  (2017年)
場所:応物講義棟2階多目的室 (P1-211)
対象:工学研究科の学生、研究者、教員

[2] 概要
Magnetism and spin transport in transition metal organometallic clusters

by Dr. Jiang Ying: Peking University

Transition metal organometalics has recently attracted much attention due to its potential for applications in catalysis, molecular recognition, high-density storage, quantum computing, and spintronics. Despite these applications, reliable theoretical and experimental knowledge of energetics, spin multiplicity, spin gaps, etc. of these systems is still missing. Therefore we have performed accurate fixed-node quantum Monte Carlo (QMC) calculations [1] with the quest to elucidate their electronic and magnetic structure, both neutral and charged.

As an example of particular complexity, we will show results of these systems in anionic state, where, contrary to experiments, even the best DFT methods predict them to be unstable. We will demonstrate how a fine tuning renders them stable also computationally [5].

[1] W. M. C. Foulkes, L. Mitas, R. J. Needs, G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
[2] L. Horváthová, M. Dubecký, L. Mitas, I. Štich, Phys. Rev. Lett. 109, 053001 (2012).
[3] L. Horváthová, M. Dubecký, L. Mitas, I. Štich, J. Chem. Theor. Comput. 9, 390 (2013).
[4] L. Horváthová, R. Derian, L. Mitas, I. Štich, Phys. Rev. B 90, 115414 (2014).
[5] K. Tokár, R. Derian, L. Mitas, I. Štich, J. Chem. Phys. 144, 064303 (2016).

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