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Quantum Espresso-based cloud high-throughput material automatic screening method and system

An automatic screening, high-throughput technology, applied in computer materials science, CAD configuration, instruments, etc., can solve the problems of difficult to gather element pseudopotentials, high-throughput automatic screening of materials, and many types of pseudopotentials.

Pending Publication Date: 2022-04-12
北京迈高材云科技有限公司
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  • Abstract
  • Description
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  • Application Information

AI Technical Summary

Problems solved by technology

[0003] However, QE still has the following main disadvantages, including: there are many types of pseudopotentials of the same atom, and it is difficult to gather the pseudopotentials of each element in a multi-component compound
In addition, to carry out QE calculations, you need to be familiar with Linux and log in to the computing cluster. The calculation results cannot be centrally managed, machine learning cannot be effectively applied, and high-throughput automatic screening of materials based on QE cannot be carried out well. formulation design

Method used

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  • Quantum Espresso-based cloud high-throughput material automatic screening method and system
  • Quantum Espresso-based cloud high-throughput material automatic screening method and system
  • Quantum Espresso-based cloud high-throughput material automatic screening method and system

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0035] This application provides S1 to create Quantum Espresso calculation simulation pseudopotential library, create Quantum Espresso first-principle calculation component library, including: Quantum Espresso-based structural optimization graphical components, static calculation graphical components, energy band calculation graphical components, state Graphical component for density calculation, graphical component for elastic constant calculation, and graphical component for optical property calculation; log in with S2 browser, call the high-throughput modeling component, set modeling parameters through the Quantum Espresso graphical parameter setting module, and generate a large number of Structural candidate space; S3 assembles and designs modules through the Quantum Espresso graphical process, drags or clicks the Quantum Espresso-based structural optimization graphical components, static calculation graphical components, energy band calculation graphical components, and den...

Embodiment 2

[0060] By doping cations into the perovskite (APbBr3) material, the influence of its photoelectric conversion effect and energy band, that is, the gap, on the photoelectric effect is calculated.

[0061] figure 2 is a schematic diagram of cation-doped perovskite in this application.

[0062] Please refer to figure 2 As shown, the cations include: Li, Na, K, Rb and Cs ions, and the cations are doped into the perovskite to generate five structural spaces of the unit cell structure, namely: LiPbBr3, NaPbBr3 , KPbBr3, RbPbBr3, CsPbBr3.

[0063] Figure 3 ~ Figure 6 It is a schematic diagram of first-principles calculation parameter adjustment in this application.

[0064] Please refer to Figure 3 ~ Figure 6 As shown, calculations are performed for the above-mentioned cation-doped perovskite materials, including:

[0065] Enter five of the unit cell structures. Specifically, the present application configures the structural optimization graphical component, the static cal...

Embodiment 3

[0071] The present application also provides a cloud high-throughput automated first-principles calculation and screening system, including: a creation unit 201 , a parameter unit 202 , a process unit 203 , a setting unit 204 , a calculation unit 205 , and a result unit 206 .

[0072] Figure 7 It is a schematic structural diagram of the cloud's high-throughput automated first-principles calculation and screening system in this application, Figure 8 It is a schematic diagram of the module framework of the cloud's high-throughput automated first-principles calculation and screening system in this application.

[0073] Please refer to Figure 7 , 8 As shown, the creation unit 201 is used to create a Quantum Espresso calculation simulation pseudopotential library, and create a Quantum Espresso first-principle calculation component library, including: Quantum Espresso structure optimization graphical components, static calculation graphical components, and energy band calculati...

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Abstract

The invention provides a cloud high-throughput material automatic screening method and system based on Quantum Espresso. The method comprises the following steps: creating a Quantum Espresso (QE for short) calculation simulation pseudo potential library and a first principle calculation component library; calling a high-throughput modeling component, and setting modeling parameters through a QE graphical parameter setting module; a module is assembled and designed through a QE graphical process, a mouse drags or clicks the first principle calculation component library, and a high-throughput calculation screening process is formed through self-assembly; performing parameter setting on each graphical component in the high-throughput calculation screening process through a QE graphical parameter setting module; and a QE high-throughput automatic screening engine is started, so that the system executes and controls the whole high-throughput calculation screening and data analysis process. According to the method, the effect of carrying out high-throughput automatic screening and analysis of the materials on the cloud based on the QE is finally achieved, and material structure design and formula design are helped to be carried out.

Description

technical field [0001] This application is based on Quantum Espresso first-principle calculation software, users can carry out high-throughput automatic screening of materials in the cloud, and carry out structural design and formula design of materials. Background technique [0002] Quantum Espresso is a first-principle calculation software based on first-principle density functional theory. It was called in the early stage: PWscf program package; it was later renamed as: QUANTUMESPRESSO (QE for short) program package. It mainly includes two modules PWscf and CPMD. Its advantages are: it can calculate the material Fermi surface (metal), electroacoustic coupling, and superconducting properties, including isotropic and anisotropic superconducting characteristics. The Quantum Espresso has modular functions, is open source and free, and is easy to use. [0003] However, QE still has the following main disadvantages, including: there are many types of pseudopotentials of the s...

Claims

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Application Information

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IPC IPC(8): G06F30/12G16C60/00G06F111/20
Inventor 杨小渝舒城
Owner 北京迈高材云科技有限公司
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