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Materials Calculation Software Dedicated to Supercomputers is Now Available on an AWS Cloud

Quemix will launch its materials computation cloud service, Quloud-RSDFT, on May 31, 2022. Quloud-RSDFT is a cloud service that enables researchers to perform large-scale materials calculations*1 at the same level as RSDFT, the highly acclaimed materials calculation software for supercomputers, without the need to use dedicated machines.


About RSDFT

RSDFT was developed by Dr. Jun-ichi Iwata, Product Manager of Quloud-RSDFT, who is currently an employee of Quemix.

First-principles simulations*2 of materials have generally been performed using the "Fast Fourier Transform*3" algorithm, but due to the nature of the algorithm, it is difficult to perform massively parallel computational processing using parallel computing, and in most cases, calculations were performed by modeling on the order of 100 atoms or so. However, due to the nature of the algorithm, it is difficult to perform massively parallel computations in parallel.

RSDFT is an atomic-level materials calculation program based on the density functional theory*4 and performs calculations on a real-space grid*5. It is characterized by its ability to efficiently perform massively parallel calculations on the order of tens of thousands of parallel lines, and as an epoch-making program capable of handling large-scale models on the order of 1,000 to 10,000 atoms, it has been used mainly by researchers who perform large-scale materials calculations such as silicon and compound semiconductors.


Background of Quloud- RSDFT Development

Quemix, which has a vision of contributing to Japan's materials development through computational materials science and the latest IT technologies, confirmed that RSDFT can run on AWS' High Performance Computing Service*6 and created an environment to enable more researchers to perform large-scale materials calculations. Quloud-RSDFT

When performing materials calculations with Quloud-RSDFT, users can log on to the Quloud-RSDFT site ( https://www.quemix.com/quloud-rsdft ) to perform non-stop modeling, calculation, and analysis of quantum mechanical first-principles materials calculations on a standard PC. The calculated model can be visualized and the RSDFT can be used to analyze the results. The visualization of the model after the calculations dramatically simplifies the researcher's own operations and analysis of the calculation results compared to RSDFT.


Future Development

Quloud-RSDFT is expected to be actively used by educational institutions (affiliated hospitals and research institutes), national and independent administrative agencies, as well as R&D departments of general companies.

We expect that the transition to a quantum computer infrastructure can be realized in a few years, and we will provide new materials calculation software that incorporates Quemix's original algorithm quantum imaginary time evolution method*7, stimulate the quantum computer business in Japan, and contribute to solving social issues through the development of new materials. The service will be launched on May 5, 2022.


This service will be available from May 31, 2022, with a target of 50 companies (organizations) using the service within three years.


Explanation of Terms

1Materials calculation

A computer simulation for materials development. In recent years, research and development has been conducted to accelerate the development of new materials and substances by using simulation and data science. It is also sometimes called quantum chemical calculation. The background to this is the development of massively parallel computers and computational methods, such as the K computer and the Fugaku computer, which have made it possible to perform simulations that are close to reality. In addition, consideration of how to utilize quantum computing technology, which has made remarkable progress in recent years, for materials exploration is also positioned as an important issue. (Excerpts from the Council for Computational Materials Science.)


2First-Principles Simulation

A calculation method based on quantum mechanics that does not depend on experimental values other than the fundamental physical constants. First-principles simulation enables us to predict and analyze the properties and characteristics of materials prior to experimental synthesis. Therefore, it is expected to be used for analyses that are difficult to directly observe experimentally and in the search for new materials.


3Fast Fourier Transform

This is an algorithm that calculates the Fourier transform at high speed on a computer. The Fourier transform is a mathematical algorithm that decomposes a given signal into several frequency components and is used in a variety of applications, including signal processing, sound and vibration analysis, and cryptography.


4Density Functional Method

This is a general method for calculating the energy and various physical properties of a system based on density functional theory. Density functional theory gained its theoretical foundation from the Hohenberg-Kohn theorem, which showed that the energy and physical properties of a system can be calculated from information on the electron density. It also allows us to understand the properties and functions of materials down to the level of atoms and electrons. (Some quotations from MateriApps Keyword Description.)


5Real Space Grid

This is one of the methods used to perform density functional theory calculations. A method in which real space is cut by a mesh and the electronic state is described at each point. It is characterized by its suitability for implementing highly efficient large-scale parallel calculations and by its high degree of freedom in the boundary conditions. In actual electronic state calculations, the equation that the electronic state follows is expressed as a difference equation, which is solved using an appropriate interpolation method (finite element method, spline interpolation method, etc.). (Partially quoted from MateriApps Keyword Description.)


6 AWS High Performance Computing

A system in which a high-performance file system and a high-throughput network are provided in the cloud. Large-scale, complex simulations can be run in a cloud environment.


7 Quantum Imaginary Time Evolution Method

One of the algorithms being developed around the world to maximize the performance of quantum computers, Quemix has been focusing on this algorithm since its early days and has made significant contributions to the research and development of the quantum imaginary-time evolution method. The algorithm has a wide range of applications, including optimization problems as well as materials calculations (quantum chemical calculations), and is attracting a great deal of attention.


Junichi Iwata, Ph. D

Specialty: Materials computation, high-performance computing

Career Summary

Mar 2002 Completed Doctoral program, Graduate School of Pure and Applied Sciences, University of Tsukuba

2002 - Researcher, National Institute of Advanced Industrial Science and Technology (AIST), Assistant Professor, Graduate School of Pure and Applied Sciences, University of Tsukuba

2011 - Specially Appointed Lecturer, Department of Physical Engineering, Faculty of Engineering, The University of Tokyo

2018 - Joined a computational science and technology company

2021 - Joined Quemix Inc.


[Awards]

November 2011 ACM Gordon Bell Prize


Quloud- RSDFT

Service Price

General: Initial registration fee ¥200,000, Annual fee ¥1,200,000~

Academic: No initial registration fee, annual fee from ¥600,000



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