PCoMS & RISME TOMBO Seminar:First-Principles Theory, Computation, and Hands-On 2022
details & application form
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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 2 and half 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. |
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| date ： |
9:30-17:30 on March 23(Wed.), 2022 |
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| meeting style： |
Online virtual meeting
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| Main Target： |
young researchers :
DC students, PDs, Assistant professors but all, who are interested in TOMBO and first-principles theory, are welcome. |
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| Language： |
English |
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| Registration fee： |
free |
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| Capacity： |
50 persons |
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| How to register： | Plase make the registration on [the application form] by 13:00 on Mar. 22 First-come-first-served basis when the capacity is exceeded. |
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| Note 1： |
Hands-on training is done on Windows 10 or newer (64 bit OS) PC. Please go to the following download site and install them in your PC before the TOMBO Seminar: (1) TOMBO (2) VMD (3) VESTA 質疑応答は、日本語でも可能です。 | ||||||||||||||||||||||
| Note 2： |
*The members of PCoMS IPD program (fellow and general) can earn 1 credit of PCoMS
IPD elective course category (A & B), if he or she attends this seminar. Category A: Wide knowledge of computational materials science Category B: High-performance computing technologies and techniques |
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| Cohosted by： |
Professional development Consortium for
Computational Materials Scientists（PCoMS） Research Initiative of Structural Materials for Extreme Environment（RISME） |
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| Cosponsered by： |
Center for Computational Materials Science (CCMS), Institute for Materials Research, Tohoku University |
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[flyer & program for download (as of 2022/3/7)] |
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program： |
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