Computational Quantum Materials

计算量子材料

• 批准号: RGPIN-2017-05759
• 负责人: Sorensen, Erik
• 金额: $ 4.37万
• 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: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=763103
• 关键词: Computational; Quantum; Materials

The so-called strong correlation problem has been the focus of intense research over the last decades. While it is often possible to describe a single quantum particle it is much more difficult to predict the behavior of several particles if these interact and have to correlate their behavior in particular if the interaction gives rise to frustration. Eventually, such correlation effects can dominate the physics and we talk about strongly correlated systems. A class of materials exists for which such correlation effects are crucial and leads to the presence of novel and exotic phases with surprising properties. Immediately, the following questions arise. What are these phases and how can we characterize their properties and understand the associated quantum phase transitions ? If excitations are created away from the ground-state what are these excitations and how can be described them and if a material is prepared in an excited state how will it reach equilibrium ? If we for a moment neglect interactions and instead consider the effect of disorder, which for many materials is inherently present or can easily be introduced, then one might expect glassy phases to appear and such phases have been shown to occur in a number of models. It is then natural to ask the very difficult question: What happens when both disorder and strong correlations are present ? How does a single impurity become entangled with the many-body state of the rest of the system and what new phases can appear ? In many cases the only way to answer all of these questions is through the use of state of the art computational method and this proposal aims to do that. The subtleness of these new phases and materials require new tools for describing and for studying them numerically. Fortunately, concepts from the field of quantum information and ideas from quantum optics have led to many exciting new developments in the field of condensed matter. Chief among these developments are new advanced numerical methods that allows us to characterize such new phases in quantum materials and detect the subtle quantum phase transitions that had previously gone un-noticed. The present proposal aims to use these new computational techniques for the study of quantum materials with the goal of answering the questions raised above. This will lead to key new insights of quantum materials and significantly advance our ability to perform advanced computational simulations.

所谓的强相关性问题一直是过去几十年来深入研究的焦点。虽然通常可以描述单个量子粒子，但如果多个粒子相互作用并且必须将它们的行为关联起来，特别是如果相互作用引起挫败，则预测多个粒子的行为要困难得多。最终，这种相关效应可以主导物理学，我们谈论强相关系统。对于一类材料来说，这种相关效应至关重要，并导致出现具有令人惊讶的特性的新颖和奇特的相。立即出现以下问题。这些相是什么？我们如何表征它们的性质并理解相关的量子相变？如果激发是在远离基态的情况下产生的，那么这些激发是什么？如何描述它们？如果在激发态下制备材料，它将如何达到平衡？如果我们暂时忽略相互作用，而是考虑无序的影响（对于许多材料来说，无序是固有存在的或很容易引入），那么人们可能会期望出现玻璃相，并且这种相已被证明在许多模型中出现。那么很自然地会问一个非常困难的问题：当无序和强相关性同时存在时会发生什么？单个杂质如何与系统其余部分的多体态纠缠在一起以及会出现哪些新相？ 在许多情况下，回答所有这些问题的唯一方法是使用最先进的计算方法，本提案旨在做到这一点。 这些新相和材料的微妙之处需要新的工具来描述和数值研究它们。幸运的是，量子信息领域的概念和量子光学的想法在凝聚态物质领域带来了许多令人兴奋的新发展。这些进展中最主要的是新的先进数值方法，它使我们能够表征量子材料中的此类新相，并检测以前未被注意到的微妙量子相变。本提案旨在利用这些新的计算技术来研究量子材料，以回答上述问题。这将带来对量子材料的关键新见解，并显着提高我们执行高级计算模拟的能力。