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The 262nd R-CCS Cafe (Feb 16, 2024)

Japanese
Details
Date Fri, Feb 16, 2024
Time 3:00 pm - 3:50 pm (3:00 pm - 3:40 pm Talks, 3:40 pm - Free discussion and coffee break)
City Kobe, Japan/Online
Place

Lecture Hall (6th floor) at R-CCS, Online seminar on Zoom

  • If you are not affiliated with R-CCS and would like to attend R-CCS Cafe, please email us at r-ccs-cafe[at]ml.riken.jp.
Language Presentation Language: English
Presentation Material: English
Speakers

Subodh Khire

Computational Molecular Science Research Team
Postdoctoral Researcher

Stanislav Kedzuch

Computational Molecular Science Research Team
Postdoctoral Researcher

Talk Titles and Abstracts

1st Speaker: Subodh Khire

Title:
REALgo: A computational aid for quantum chemical studies on large molecular clusters
Abstract:
Applying quantum chemical (QC) methods to study the properties of atoms and molecules is an active area of research. However, the associated computational cost (in terms of hard disk, memory, number of nodes, elapsed time, etc.) for implementing the higher-order QC methods poses enormous difficulties. With this in view, we have proposed a divide-and-conquer-based algorithm for rapid and efficient evaluation of energy gradients for large molecular clusters employing correlated methods viz. second-order Møller–Plesset perturbation theory (MP2) theory and coupled cluster singles and doubles (CCSD). I will share some insights into the methodology and benchmarking in this talk.

2nd Speaker: Stanislav Kedzuch

Title:
Explicitly correlated methods in quantum chemistry

Important Notes

  • Please turn off your video and microphone when you join the meeting.
  • The broadcasting may be interrupted or terminated depending on the network condition or any other unexpected event.
  • The program schedule and contents may be modified without prior notice.
  • Depending on the utilized device and network environment, it may not be able to watch the session.
  • All rights concerning the broadcasted material will belong to the organizer and the presenters, and it is prohibited to copy, modify, or redistribute the total or a part of the broadcasted material without the previous permission of RIKEN.

（Feb 9, 2024）