TOP    Events & Outreach    R-CCS Cafe    The 262nd R-CCS Cafe (Feb 16, 2024)

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

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]
Language Presentation Language: English
Presentation Material: English

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

REALgo: A computational aid for quantum chemical studies on large molecular clusters
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

Explicitly correlated methods in quantum chemistry

Important Notes

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(Feb 9, 2024)