AB Initio Calculation Tutorial: For Materials Analysis, Informatics and Design

Maezono, Ryo

AB Initio Calculation Tutorial: For Materials Analysis, Informatics and Design
  • 出版商: Springer
  • 出版日期: 2024-05-18
  • 售價: $2,680
  • 貴賓價: 9.5 折 $2,546
  • 語言: 英文
  • 頁數: 277
  • 裝訂: Quality Paper - also called trade paper
  • ISBN: 981990921X
  • ISBN-13: 9789819909216

    • 海外代購書籍(需單獨結帳)

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商品描述

This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader's time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.


商品描述(中文翻譯)

本教科書介紹了應用密度泛函理論（DFT）分析材料的基本原理框架。它提供了一系列使用Quantum ESPRESSO軟體進行DFT的實作教程。這些教程經過精心挑選，旨在在最短的時間內最大限度地提高讀者的效果，並且本書描述了如何將基本組件結合起來，以建立基於模擬材料實際問題的實用應用。本書詳細解釋了如何準備運行教程所需的平台，並提供了免費軟體的協助。本教科書對於實驗室的學生、工業研究人員以及非理論研究專業但自學的人士都非常有用。

作者簡介

Ryo Maezono is a full professor at the Japan Advanced Institute of Science and Technology (JAIST), School of Information Science, working in the area of simulation science research. He received his B.Sc. (1995) and Ph.D. (2000) in applied physics at The University of Tokyo, focusing on condensed matter theory in relation to phase diagrams of magnetic oxides. He was a fellow of the Japan Society for the Promotion of Science (JSPS) at The University of Tokyo), working on the magnetic properties of oxides. He obtained a postdoctoral position at Cavendish Laboratory, Cambridge University (EPSRC fellow 2000-2002), and moved to the National Institute for Materials Science (NIMS), Japan, as a tenured researcher (2001-2007). In 2007, he moved to JAIST and is now a tenured faculty member there. Since completing his postdoc in Cambridge, he has worked on diffusion Monte Carlo (DMC) electronic structure calculations using massive parallel computations.


作者簡介(中文翻譯)

前園亮是日本高等科學技術學院（JAIST）資訊科學學院的正教授，從事模擬科學研究。他於東京大學獲得應用物理學學士學位（1995年）和博士學位（2000年），專注於與磁性氧化物相圖相關的凝聚態物理理論。他曾是日本學術振興會（JSPS）的研究員，在東京大學從事氧化物的磁性研究。他在劍橋大學卡文迪許實驗室擔任博士後職位（EPSRC研究員，2000-2002年），並在日本國立材料研究所（NIMS）擔任終身研究員（2001-2007年）。2007年，他轉到JAIST並成為該校的終身教職成員。自從在劍橋完成博士後研究以來，他一直致力於使用大規模並行計算進行擴散蒙地卡羅（DMC）電子結構計算。

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