PCoMS TOMBO Hands-on Seminar 2019

overview & application form

TOMBO is an abbreviation of "TOhoku Mixed-Basis Orbitals ab initio program" and
with which you can perform first principles electron state calculation.  

TOMBO for calculating absolute all-electron energy spectra and simulating chemical reaction trajectories, which are not possible by other ab initio codes.


Date / 日程: 9:30 - 17:30, December 10(Tue), 2019

Venue / 会場: seminar room 1 on 2nd floor at International Center of Educational Research,
Institute for Materials Research, Katahira Campus, Tohoku Univ.(2-1-1 Katahira, Aoba-ku, Sendai 980-8577)
Access map and campus map are here.
東北大学 片平キャンパス 金属材料研究所国際教育研究棟 2階セミナー室1(宮城県仙台市青葉区片平2-1-1) 
Lecturer / 講師: Kaoru Ohno (Yokohama National Univ.)
Yoshiyuki Kawazoe (NICHe, Tohoku Univ.)
Riichi Kuwahara (Dassault Systèmes K.K.)

Capacity / 定員: 18 persons
registration fee /
Financial support for travel expenses is available for
1. the members of PCoMS IPD program
2. doctoral course students, postdocs, and fixed-term assistant professor level researchers within ten years of their acquisition of the doctoral degree, who are member of Tohoku University, the University Tokyo, Osaka University and the Institute for Molecular Science.
For details please check the following remarks.

How to apply and
the deadline /

Please apply using following application form by Dec. 3(The).
If you wish to get the financial support for travel expense, please apply by Nov. 26(Tue).

Overview / 概要: This seminar is for anyone, who is interested in the first-principles code, TOMBO. TOMBO uses the all-electron mixed basis approach, in which one-electron orbitals are expressed with both plane waves and atomic orbitals. TOMBO can handle both isolated systems and crystal (or periodic) systems in a unified way. It can perform not only LDA calculations but also GW (+ Bethe-Salpeter equation) calculations. It also handles the TDDFT dynamics simulations in the excited states as well as the usual first-principles molecular dynamics (MD) simulations in the ground state. The hands-on tutorial is about 3 hours including (1) GW+Bethe-Salpeter calculation for Li_2, (2) LDA band calculation for Si crystal, (3) first-principles MD simulation for the chemical reaction CO_2 +2H → HCOOH, and (4) GW calculation for Si crystal.

program /

 Welcome to TOMBO TutorialYoshiyuki Kawazoe (NICHe, Tohoku Univ.)

  What is TOMBO

Kaoru Ohno (Yokohama National Univ.)


  To increase usability of TOMBO:
  Introduction of Pipeline Pilot and TOMBO interface 
Riichi Kuwahara (Dassault Systèmes K.K.)
12:20-14:00  Lunch break

14:00-15:20  Hands-on Tutorial, Part 1

15:30-16:50  Hands-on Tutorial, Part 2

17:00-17:30  Question and Answer

Notes /
Practice is done using windows OS PC. Please bring your own Windows OS PC.
Please download the following two softwares and install in your PC before the TOMBO Seminar:
(1) VMD

financial support /

Those who wish to get the support are requested to join “PCoMS - Innovative Professional Development (IPD) Program (category: General or Fellow)”.
Please find requirements for completing IPD program (Fellow, General) & list of elective courses at
For the application, please visit
https://pcoms-office.imr.tohoku.ac.jp/ (for fellow / general)
If you are a member of IPD program, please indicate in the notes of application form that you want financial support for the travel expense.

Contact address /
Professional development Consortium for Computational Materials Scientists (PCoMS)
PCoMS office
(pcoms=imr.tohoku.ac.jp : Please replace = with @.)
東北大学金属材料研究所 計算物質科学人材育成コンソーシアム(PCoMS)事務局
メール: pcoms=imr.tohoku.ac.jp (=を@に変更してください。)

Cooperation /
Post-K Exploratory Challenge Challenge of Basic Science
- Exploring Extremes through Multi-Physics and Multi-Scale Simulations
ポスト「京」萌芽的課題 基礎科学の挑戦-複合・マルチスケール問題を通した極限の探求

Post-K Priority Issue 5
Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use
ポスト「京」重点課題(5) エネルギーの高効率な創出、変換・貯蔵,利用の新規基盤技術の開発

"Materials research by Information Integration" Initiative

Center for Computational Materials Science, Institute for Materials Research, Tohoku University
東北大学 金属材料研究所 計算材料学センター


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