先端化学・材料技術部会 コンピュータケミストリ分科会 講演会 『DFTによる材料特性の計算と触媒設計への応用』の詳細



イベント名 先端化学・材料技術部会 コンピュータケミストリ分科会 講演会 『DFTによる材料特性の計算と触媒設計への応用』
日時 2019-11-08 13時50分~17時00分
場所 JACI会議室
概要   現在、第一原理計算や密度汎関数理論(DFT)は材料の特性を調べるうえで必要不可欠に
 なっており、企業での研究においても積極的に使われています。今回、種々のDFTのソフト
 ウェアの中でもSIESTA(*)というソフトウェアに関連して2件の講演を開催します。
  SIESTAは局在基底を使うことに特徴があり、このことで固体表面やナノデバイスなど、
 大規模な粒子数であっても計算が可能になります。
  SIESTAの開発者の1人であるOrdejon先生からは理論やSIESTAの効率的な計算の背景に
 ある技術を中心に講演して頂き、Lyalin先生からはSIESTAを用いた応用例としてナノ粒子や
  固体表面での触媒反応の計算をご紹介して頂きます。
  (*) SIESTAはGPLのもとで配布されるフリーソフトです。


*受付は13:20~です*

講演1 13:50~14:50 ○
講師: Pablo Ordejon氏
    The Institut Català de Nanociència i Nanotecnologia 教授
演題:「Computing Material Properties with SIESTA」
要旨:  I will give a brief introduction to Density Functional Theory (DFT), a theoretical
    approach that has allowed a huge advance in the fundamental understanding of the
    properties of materials. DFT uses quantum mechanics to predict the behavior of
    materials from first-principles, without having to resort to experimental information.
     DFT has had a tremendous impact on fundamental research (Prof. Walter Kohn won
    the 1998 Nobel Prize for Chemistry for its development). Its use in the industrial
    environment has been less intense, as industrial problems generally involve complex
    materials properties at different length and time scales, which are not straightforward to
    address with atomistic methods and models. However, the availability of powerful
    computers, the development of theoretical methods that allow for DFT to handle systems
    with a very large number of atoms, and the advances in linking DFT with models that
    expand to larger scales (via multi-scale approaches) is changing this situation.
     In this talk, I will present SIESTA, one of the most widely used codes to perform
    DFT simulations in materials. SIESTA is particularly efficient and is able to handle
    systems with a very large number of atoms, as its computational cost scales favorably
    as the number of atoms is increased (even linearly). SIESTA has a number of specific
    capabilities that also makes it very attractive for industrial applications, such as the
    possibility of simulating the electric characteristic of nanodevices, or to link to larger
    scales through QM/MM methodologies. It also performs particularly well in large
    supercomputers.
     I will describe the main features of SIESTA, and illustrate them with specific examples
    from the work that my group has done during the last years. These will include 2D
    materials, the study of magnetic materials, vibrational spectra, thermal transport, etc.

講演2 15:00~16:00 ○
講師: Andrey Lyalin氏
    北海道大学 化学反応創成研究拠点 准教授
演題:「Theoretical design of novel catalytic materials using SIESTA」
要旨:  Development of effective and environment friendly catalysts for energy related
    applications is an emerging task. In this presentation we will show that novel catalytic
    materials can be rationally designed from scratch using theoretical approach and
    computer modelling. Instead of investigation of the well-known catalytic materials based
    on the precious metals, like Pt, Pd, Ru, etc. we have found the way how to functionalize
    abundant catalytically inactive or even completely inert nanomaterials and control their
    catalytic properties via support design and morphology. Several examples of catalytic
    processes at surfaces are considered.

懇親会 16:00~17:00

申込締切り:2019年11月7日(木)

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※ 本講演会は英語での発表となります。

参加費・懇親会費について 参加費:
  会 員:無料(会員リスト:http://www.jaci.or.jp/about/page_06.html )
  非会員:11,000円(当日受付でお支払い下さい)
懇親会費:無料
募集人数 80 人