Computational approaches to quantum materials

量子材料的计算方法

• 批准号: 250899-2007
• 负责人: Sorensen, Erik
• 金额: $ 2.99万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2007
• 资助国家: 加拿大
• 起止时间: 2007-01-01 至 2008-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=366496
• 关键词: Computational; approaches; quantum; materials

We propose to study quantum materials using computational techniques.  Quantummaterials are materials where strong correlations or quantum mechanical effectsplay a prominent role often giving rise to new phases and interesting newphysics, in some cases, such as graphene,  with a large commerical potential.By strong correlation we mean that the electrons in the material do not behaveindependently but instead all move collectively. Technically this is referredto as a many body effect and presents a tremendous challenge to understandtheoretically and analytical results are often impossible to obtain.Fortunately, a very detailed knowledge of these materials can be obtained usingcomputational methods. This is often very challenging but recent advances inalgorithms that allow for the simulation of the behavior of these materialsusing microscopic models has made this possible. It has now become possible tostudy a macroscopiccally large number of particles and to completelycharacterize their behavior using such techniques. In order to achieve this asignificant computational power is necessary and often several hundredcomputers are being used in parallel, each one of them solving part of theproblem.  In it self the development of these algorithms is a theoretical featand the efficient use of them on parallel computers is a technical challenge.The obejctive of this proposal is to develop such computational tools and toapply them to the study of quantum materials.

我们建议使用计算技术来研究量子材料。量子材料是指强关联或量子力学效应发挥突出作用的材料，通常会产生新的相和有趣的新物理，在某些情况下，如石墨烯，具有很大的量子势。强关联是指材料中的电子不是独立运动，而是集体运动。从技术上讲，这被称为多体效应，在理论上理解是一个巨大的挑战，而且通常不可能获得分析结果。幸运的是，使用计算方法可以获得这些材料的非常详细的知识。这通常是非常具有挑战性的，但最近的进步，在算法，允许模拟这些材料的行为，使用微观模型，使这成为可能。现在已经有可能研究宏观上大量的粒子，并完全表征他们的行为使用这样的技术。为了实现这一点，一个显着的计算能力是必要的，往往是几百台计算机被并行使用，每一个解决的一部分问题。在它本身的发展，这些算法是一个理论的特点和有效地使用它们在并行计算机是一个技术挑战。本建议的objtive是开发这样的计算工具，并将它们应用到量子材料的研究。