Accelerated design of functional materials based on predictive physical modelling

今天，有限元模拟通常用于工程分析各种设计方案。在新材料的探索中，计算机建模成为一个新的，有前途的方向。计算机辅助材料设计方法的成功依赖于理论将新化合物的原子结构与其第一原理性质联系起来的能力，即，理想情况下没有任何先验经验知识。拟议的研究计划旨在推进量子力学方法来模拟和发明新型功能材料。我们工作的主流集中在扩展材料特性的第一原理计算超出传统边界的发展，以及这些建模技术的应用，以解决现代光电和量子材料中的突出问题。在即将到来的资助期间，我们计划专注于开发具有对许多未来技术（快速晶体管，电子透镜和数据存储的替代方法）重要的新特性的量子材料。这些材料的新功能源于其独特的电子结构，其特征在于存在拓扑非平凡的电子态。全世界有成千上万的研究小组致力于这些新的、奇异的物质相的理论和实验研究。他们都需要能够预测真实的化合物或假设候选物行为的建模工具。我们的贡献将有助于表征拓扑材料，并涉及计算的Weyl半金属拓扑不变量的第一原则。预测的定量理论将实现密度泛函理论电子结构计算与Berry相分析相结合。这是一个直接评估的拓扑不变性，从第一原理计算，设置我们的发展除了少数竞争项目，其中的电子结构的拓扑结构的表征涉及中间步骤（建设Wannier功能）。Weyl节点拓扑的拟议分析是至关重要的预测费米弧（新的拓扑状态的表面能带结构）和磁输运效应的发生，由于手征异常。利用我们的新建模工具，我们希望进一步探索使用外在或内在因素（例如，化学合金化、应变、多层纳米结构等）。所提出的研究的成功，最终可以转移到理论指导的功能材料的选择与所需的性能之前，进行他们的制造和表征的范式。

Today finite element simulations are routinely used in engineering for analysis of various design alternatives. Computer modelling in exploration of novel materials becomes a new, promising direction. The success of a computer-aided material design approach relies on the ability of the theory to relate the atomic structure of novel compounds to their properties from first principles, i.e., ideally without any prior empirical knowledge. The proposed research program aims at advancement of quantum-mechanical approaches to the simulation and invention of novel functional materials. The mainstream of our work is focused on developments that extend first principle calculations of material properties beyond traditional boundaries, and application of those modelling techniques to address outstanding problems in modern optoelectronic and quantum materials. In the upcoming funding period, we plan to focus on the development of quantum materials with novel properties important for many future technologies (fast transistors, electronic lenses, and alternative ways for data storage). New functionalities of these materials originate from their peculiar electronic structure characterized by the presence of topologically non-trivial electronic states. There are thousands of research groups worldwide that work on the theory and experimental studies of these new, exotic phases of matter. They all are in a need for modelling tools that can predict the behaviour of real compounds or hypothetical candidates. Our contribution will assist in characterization of topological materials and involves calculations of topological invariants of Weyl semimetals from first principles. A predictive quantitative theory will be achieved by combining density functional theory electronic structure calculations with the Berry phase analysis. It is a direct evaluation of topological invariances from first-principle calculations that sets our development apart from few competing projects, where the characterization of topology of the electronic structure involves intermediate steps (construction of Wannier functions). The proposed analysis of Weyl node topology is crucial for predicting the occurrence of Fermi arcs (new topological states in the surface band structure) and magneto-transport effects due to a chiral anomaly. With our new modelling tool, we would like to further explore control and tuning of topological material properties using extrinsic or intrinsic factors (e.g., chemical alloying, strain, multilayer nanostructures, etc.). The success of the proposed study can ultimately shift the paradigm towards theory-guided selection of functional materials with desired properties prior to undertaking their fabrication and characterisation.