Computational approaches to quantum materials

点击翻译按钮获取中文摘要

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.