敬啟者，您好:
台灣理論計算分子科學學會自2021年起建置一個平台能讓會員們多了解年輕學者的研究方向，促進相互了解。「理論與計算分子科學論壇」將採線上演講方式(Webex)進行，時間訂於每月最後一週的週四晚上6點開始。
8月份邀請日本北海道大學化學系Prof. Masato Kobayashi演講，歡迎參加。
T2CoMSA Forum
Speaker: Prof. Masato Kobayashi (Department of Chemistry, Hokkaido University)
Title: Large-scale quantum chemical calculations based on divide-and-conquer (DC) method: Recent developments and future prospects
Time: 6:00pm, Thursday, August 25, 2022 (GMT+8)
Online registration: https://forms.gle/PyynQugak4dqb5N38
Registration deadline: 12:00pm, August 25, 2022 (GMT+8)
Language: English
Abstract:
The structure, reactivity, response to electromagnetic fields, and all other properties of molecules and molecular assemblies are determined by the quantum behavior of constituting electrons and nuclei. The goal of quantum chemical calculations is to reveal this behavior by numerically solving the Schrödinger equation for these systems. However, ordinary quantum chemical calculations require diagonalization of the Hamiltonian matrix, which requires a computational time proportional to at least O(N^3) for N atomic system. O(N) quantum chemical calculation methods that overcome this problem have been gradually proposed since the 1990s. We have contributed to this field by developing the divide-and-conquer (DC) method, which was originally proposed by Yang and coworkers.
In this lecture, I will first review our recent developments in the DC methods. Then, I will give my personal view on the role that large-scale quantum chemical computation should play and the issues that need to be addressed in the era of data science native and the era of quantum computers.
If you have any questions, please do not hesitate to contact us.
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台灣理論計算分子科學學會
Taiwan Theoretical and Computational Molecular Sciences Association
Website: http://www.t2comsa.tw/
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