Virtual Materials Creation Platform
Large-scale materials calculation software and Superior UI in the Cloud for Everyone
Infinite number of materials by combining elements.
Quloud -RSDFT creates higher-performance materials yet to be discovered and enables the development of new materials.
The world award-winning advanced materials calculation software RSDFT is provided with an unparalleled interface.
A cloud-based materials computation platform that integrates Modeling/Simulation/Analysis and UI into one
Infinite number of materials by combining elements.
Quloud creates higher-performance materials yet to be discovered and enables the development of new materials.
Powered by RSDFT, OpenMX, PIMD, Quantum ESPRESSO, and LAMMPS enable a wide range of materials computation.
High-precision, large-scale calculations with a user-friendly interface are provided.
2023-11-01
Quloud Ver 3.0 is released, powered by PIMD, Quantum ESPRESSO, LAMMPS, in addition to RSDFT and OpenMX.
2023-07-03
We will add a calculation engine to Quloud-RSDFT (Quloud-Mag, OpenMX)
The product name will be changed to "Quloud"
Since the trial version is also continuing
Please feel free to contact us.
2022-06-01
Quloud-RSDFT released
Trial version*(free) and Official version publish
*With 2,000 yen 100,000 yen worth of points for a limited time
Please feel free to contact us first
NEWS
Latest News
New cloud-based comprehensive materials computation platform is born.
Quloud
Quloud Version 3.0 enables large-scale material calculations to be performed accurately, quickly, cost-effectively, and simply.
It provides the following features:
Super-cell, cell shape modification
Atomic substitution, addition, and deletion
Surface and slab models
Interface Models
Molecular addition
Molecular Filling
【Modeling】
You can see a list of jobs that are in progress or waiting for calculation in "Job management" on the side menu. You can also create a new job by clicking the "Create new job" button. Job creation is just creation, and in order to actually submit to AWS and execute calculations, you need to press the "Execute" button in the job list.
The original RSDFT input file
rsdft.in (calculation parameter file)
rsdft.atom (atomic structure CIF file)
You can create jobs by preparing them under the name and uploading them.
As an AWS resource that performs computation
EC2 (many CPU cores available)
FARGATE (few cores, fast startup)
can be selected.
Each job can also be grouped and tagged for easy searching.
create a job
create a project
In "Project Management", you can see the list of projects. Projects are intended to be used as a starting point for creating other projects, as well as grouping together jobs with specific materials and calculation settings to aggregate information. For example, in a bulk crystal calculation project, we determine the grid accuracy required, optimize lattice constants and internal coordinates, and use the results to perform point defect supercell models and surface slab model calculation projects. used to create. Alternatively, carry out a project that optimizes the atomic structure with relatively light computational GGA-level theoretical accuracy, and take over that, only calculating total energy and electronic state, high-cost high-accuracy hybrid functional level project It is also possible to have a scenario where you run
Add users to groups
You can invite new members to your group at any time. Register the email address of the member you want to invite from "Invitation Management" on the side menu. However, the invitation email will be sent after the group owner has "approved the invitation".
At the time of initial registration, the maximum number of members per group is 5, but it is possible to increase the maximum number of members at any time by receiving additional applications.
Easily create supercell models of vacancies and substitutions from bulk crystal structures
01
Interactive graphs displaying calculation results to support analysis
02
Created inputs and calculation results can be easily shared within the group
03
EASINESS
Elegant UI/UX
Calculation
FUNCTIONS
Total Energy
Electronic State SCF Calculations
Structure Optimization Calculations
Lattice parameter optimization calculations
Chemical reaction barrier calculations
First-principles molecular dynamics calculations
Electronic band structure calculation
Density of electronic states calculation
Atomic structure visualization
Bulk crystal and point defect modeling
Band Structure Visualization
Density of states visualization
Surface slab modeling
Hydrogen Termination
Atomic constraints
Initial spin configuration
Wavefunction and electron density*¹ visualization
Brillouin Zone*² visualization
Molecular dynamics animation
Uniform electric field*³ application
Charge state correction
Cohesive energy calculation
Formation energy calculation
Equilibrium state diagram calculation
Classical Molecular Dynamics Calculations
radial distribution function
diffusion coefficient
Crystal Structure Database Linkage
Molecular Structure Database Linkage
Interface Structure Modeling
cell shape transformation
Molecular addition
Molecular Filling
Machine Learning MD
Self-learning hybrid Monte Carlo
*¹ Volume data / *² Sample k-points and band paths / *³ saw-tooth type
Award
Prize
SC11
International Conference for High Performance Computing, Networking, Storage and Analysis
SC11 AWARD
International Conference for High Performance Computing, Networking, Storage and Analysis
RIKEN
K computer Research Results Awarded ACM Gordon Bell Prize
Cutting-Edge Technology
Technologies
The RSDFT performs numerical calculations by discretizing the space in which matter exists.
Parallel computation is realized by dividing the space into multiple regions.
Real space partitioning can significantly reduce the cost of inter-region communication compared to the Fourier space partitioning used in conventional methods, and enables massively parallel computations on tens of thousands of CPUs.
Open Source
OpenMX
Open Source
First-Principles Calculation Software
OpenMX stands for Open source package for Material eXplorer.
Pseudo Atomic Basis Function
Norm-Conserving Pseudopotential
Density Functional Theory (DFT)
It is a software package for performing first-principles simulations of matter from the atomic level.
By using parallel computers with several hundred cores, a system consisting of 1000 atoms can be treated using the usual diagonalization method. A database of optimized pseudopotentials and basis functions for many elements is available, and their accuracy is verified by benchmark calculations.
Users do not need to prepare these data by themselves, and can start their own simulations immediately.
Magnetic properties
Reaction Energy Barrier
Electronic State
The system implements functions for calculating various physical and chemical properties, such as the following, and is expected to be widely used as a powerful tool for deep understanding of nanoscale matter groups from the first principles of quantum mechanics.
OpenMX Features
In addition to basic calculation functions such as electronic structure calculation and atomic structure optimization, OpenMX implemented in Quloud this time has a UI for reaction energy barrier calculation function using the Nudged Elastic Band method and first-principles molecular dynamics calculation function. OpenMX can be used in exactly the same way as other first-principles calculation software (RSDFT) already implemented in Quloud.
OpenMX is still a software with a very large number of functions compared to other first-principles calculation software, and we will continue to support these functions in the future.
Electronic Structure
Magnetic Structure
Geometric Structure
These wide range of substances such as ...
Surface
Interface
Solid
Liquid
Low-
dimensional Material
can be computed ab initio through the efficient implementation of DFT realized in OpenMX.
MPI parallel on parallel computers
Large-scale ab initio electronic structure calculation by OpenMP/MPI hybrid parallel
has been executed.
Implementation in the program
3.
Algorithm
2.
Calculation Method
1.
Structuring these carefully then...
STEP.1
STEP.2
STEP.3
Introduction
PAPERS
The world Award Winning
Advanced Software RSDFT Evolves into SaaS
FEATURES
01
RSDFT the first-principles materials simulation software that won the 2011 ACM Gordon Bell Prize for massively parallel computing on the K computer is now available in the Cloud
02
Enabling unprecedented large-scale material simulations on AWS high-performance computing
03
We offer the latest high-precision material simulation
Only a web browser is needed for calculations
01
All you need is a web browser
02
No need to prepare parallel computers or set up a complex cloud
03
Intuitive operation makes it easy for even beginners to start material simulation
04
Easy creation of calculation input files
05
For those who specialize in calculations, we offer work efficiencies
The Quantum World in Your Hands
QUANTUM
COMING SOON
point 01
Materials computation software incorporating Quemix original non-variational quantum algorithm, "Imaginary Time Evolution Method," will be provided
POINT 02
To Evolution of Innovation with Quantum Engine
POINT 03
Accuracy beyond DFT at about the same computational cost as DFT (density functional theory)
Magnetic Material Simulation Software
Getting Closer to Quantum Computer.
Quloud-Mag
Premium Feature
Magnetic material simulation software that seamlessly connects atomistic and micro-magnetic simulations without reference to experimental data, using first-principles calculations + Monte Carlo methods.
Easily create supercell models of vacancies and substitutions from bulk crystal structures.
01
Interactive graphical display of calculation results to support analysis.
02
Created inputs and calculation results can be easily shared within the group.
03
DESIGN
Stylized UI/UX
PIMD
Machine learning molecular dynamics/Self-learning hybrid Monte Carlo
LAMMPS
Classical molecular dynamics calculation
Worldwide usage /
Plane wave method
Getting Closer to Quantum Computer.
Quantum ESPRESSO
Massively parallel /
Real-space methods
Getting Closer to Quantum Computer.
RSDFT
ab initio electronic structure calculation
