Evolving computational methods for materials research

materials informatics

A long time ago, materials research and development centered around a trial-and-error approach involving repeated experiments, measurements, and studies. but"Materials Informatics"With the introduction of this concept, research methods have changed significantly. It is now possible to digitize previously acquired data and methods using techniques such as digital mining. Based on this data, we used techniques such as machine learning."Prediction of results", and conversely, derive creation conditions etc. from the results."Discovery of conditions"is becoming mainstream.

Furthermore, exploration of new materials has become active using first-principles calculation methods based on the electronic states of atoms.
This trend is expected to become more scrutinized and accelerate in the future.

Popularization of first-principles calculations

First-principles calculation is a calculation method often used in materials informatics.
First-principles calculations are also a type of calculation simulation, so a computer is required to perform the calculations. A few years ago, processing this type of calculation on a regular computer would have taken an enormous amount of time, requiring a large computer.
However, today, multi-core high-speed CPUs and huge amounts of memory are available at reasonable prices, and it is common for university laboratories to have their own systems.

First-principles calculations are broadly classified into the all-electron method and the pseudopotential method, and are further subdivided by the type of basis functions. In reality, it is best to use different methods according to each research purpose.
A representative software for all-electronic law,Wien2kis a product that has a reputation for the high accuracy of its calculation results and has been introduced at many universities and research institutes. However, because it is an all-electron method, the calculation cost is high. Therefore, the important point is how to configure the hardware that runs the software to suit the purpose.

Additionally, since WIEN2k is a foreign-made software, it is true that it is somewhat difficult to install it without reading the English manual and understanding the theory and operation methods.

Tegara's WIEN2k turnkey system

In order to help further popularize the excellent software WIEN2k and accelerate research and development, Tegara"WIEN2k Turnkey System"We are offering.
It is a package that includes a PC with the optimal configuration for using WIEN2k and software setup, and will be delivered to the customer ready for use as soon as the PC arrives.
In addition, We have also prepared a Japanese manual so that you can quickly calculate general physical property values.Please see the link below for details.

Other software, such as one of the representative software of the pseudopotential method.Quantum ESPRESSOcan also be set up in an easy-to-use state and delivered with your PC.
If you are interested, please contact our sales department.

Research and industrial PC manufacturing and sales service TEGSYS

Reference information: Introduction to material-related lectures and seminars and exhibitions

We will provide information on material-related courses, seminars, and exhibitions to be held in March 2024.
Tegara Corporation will be exhibiting at the corporate exhibition booths of the Japan Institute of Metals and the Japan Society of Applied Physics.

Material-related lectures and seminars to be held in March

June 3-12 Japan Institute of Metals Lecture Conference Tokyo University of Science Katsushika Campus
*Tegara company booth exhibition
June 3-13 Steel Institute of Japan Spring Conference Tokyo University of Science Katsushika Campus
June 3-13 Composite Materials Society Composite Materials Conference Kyoto Prefectural Citizens Exchange Plaza
June 3-14 Japan Ceramics Association Annual Meeting Kumamoto University Kurokami Campus
June 3-18 Catalysis Society Catalysis Discussion Group Yokohama National University Tokiwadai Campus
June 3-18 Chemical Society of Japan Spring Annual Meeting Nihon University College of Science and Engineering Funabashi Campus
June 3-22 Japan Society of Applied Physics Spring Academic Conference Tokyo City University Setagaya Campus
*Tegara company booth exhibition

Material-related exhibitions to be held in March

March 13th-15th Interphex Osaka

[Survey] We are seeking customer feedback regarding service needs.

Tegara Corporation's TKS Division develops turnkey systems in response to requests from customers and needs at research and development sites.

In order to improve the quality of TKS services/solutions, we believe that hearing the actual situation of our customers is the first priority, and therefore we conduct surveys with the aim of improving our services. As a thank you to all customers who responded, We are giving away 1,000 yen worth of QUO Card Pay (first 20 people every week, no time limit/unlimited number of answers).

We would like to continue to provide services that embody our philosophy of "helping accelerate research and development," so please feel free to cooperate with us.

Please take a look at this article.I want a turnkey system for this purpose, but I wonder if it can be made?If you have any questions, please feel free to contact the TKS Division. We'll be expecting you.

For more detailed information about TKS Division, please visit the following website:

With Tegara's turnkey system, you can start experimenting from the day it is delivered!