- NARA.Jun@nims.go.jp
- Address
- 305-0044 1-1 Namiki Tsukuba Ibaraki JAPAN [Access]
Research
- Keywords
表面構造、ナノ構造、伝導特性
PublicationsNIMS affiliated publications since 2004.
Published patent applications
Society memberships
応用物理学会, 日本物理学会, 日本表面真空学会
Research Center for Materials Nanoarchitectonics (MANA)
Title
Development of DFT program, PHASE/0 and its application
Keywords
PHASE/0,DFT,Electronic states,Low-dimentional materials,Battery materials
Overview
In recent years, computer simulations have become indispensable in materials research. In particular, they are expected to play a key role in the development of new materials, as well as in the investigation of the mechanisms underlying their properties. Also, they are expected to have high accuracy, large-scale capability, high-speed calculations and a wide range of analysis functions. We have developed a first-principles electronic structure calculation program PHASE/0, based on density functional theory to meet these requirements. Equipped with a variety of analytical functions, it enables direct comparison with experiments. It also provides a range of tools for analysis and visualization, as well as a graphical user interface (GUI) that simplifies them. We have made this program publicly available and apply it to research on materials such as low-dimensional systems, battery materials.
Novelty and originality
● It offers high-speed calculations and a wide range of physical property analysis functions, such as dielectric constant and EELS calculations.
● It is possible to execute calculations in the same way across a wide range of computer systems, from Windows PCs to "Fugaku" supercomputers.
● GUI and tools are offered for high usability.
Details

The first-principles electronic structure calculation program PHASE/0 (left figure) is based on the density functional theory and enables high-precision, high-speed calculations for various systems, including metals, semiconductors, and insulators. Furthermore, calculations can be executed in the same way across a wide range of computer systems, from Windows PCs to "Fugaku" supercomputers, allowing users to switch platforms as necessary. We have applied this program to investigate low-dimensional materials, such as MoTe₂ films grown on GaAs (top-right figure) and homo- or hetero-twisted bilayer systems, as well as fuel cell materials such as the ionomer/water/platinum catalyst interface (bottom-right figure).
Summary
● Development of various materials for electronic devices, rechargeable batteries, fuel cells, and other applications
● Understanding the mechanisms behind phenomena and physical properties
● Application to large-scale systems through combination with classical molecular dynamics and machine learning
この機能は所内限定です。
この機能は所内限定です。


