Estimation of the physico-chemical parameters of materials based on rare earth elements with the application of computational model

2nd International Symposium on Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering

材料科学;物理学

Mamaev, K.^1 ; Obkhodsky, A.^1 ; Popov, A.^2

National Research Tomsk Polytechnic University, Lenina ave. 30, Tomsk

634050, Russia^1

LLC Depos, 7a Botanicheskij side Str, Tomsk

634033, Russia^2

关键词: Calculation systems;    Computational model;    Computational resources;    Graphic processors;    Operation programs;    Peer-to-peer architectures;    Physico;    chemical parameters;    Quantum chemical calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/112/1/012028/pdf
DOI  :  10.1088/1757-899X/112/1/012028

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Computational model, technique and the basic principles of operation program complex for quantum-chemical calculations of material's physico-chemical parameters with rare earth elements are discussed. The calculating system is scalable and includes CPU and GPU computational resources. Control and operation of computational jobs and also Globus Toolkit 5 software provides the possibility to join computer users in a unified system of data processing with peer-to-peer architecture. CUDA software is used to integrate graphic processors into calculation system.