Theory of Condensed Matter Group, Cambridge - Critical Mass Grant

凝聚态群理论，剑桥 - 临界质量补助金

• 批准号: EP/J017639/1
• 负责人: Michael Payne
• 金额: $ 379.79万
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2012
• 资助国家: 英国
• 起止时间: 2012 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ017639%2F1
• 关键词: Theory; Condensed; Matter; Group; Cambridge

As theoreticians, we construct models of physical and chemical processes that are generally inspired by experimental discoveries, we generalise these models and their solutions to make predictions for new experiments, and we transfer the concepts and theoretical tools which emerge from the solution of these models to other areas of research, in a concerted interdisciplinary effort. In short, the role of theory is to understand known phenomena observed in the laboratory or in everyday life, and to predict new physical processes and phenomena.Our theoretical research is both about making calculations, to quantitatively understand and predict the behaviour of matter, but also about making models to illuminate the landscape of emergent behaviour in physics, chemistry, material science, and biology. The role of theory includes both fundamental knowledge creation and practical applications of modelling for new and existing technology. The applications of our activity are as various as ultracold atoms, semiconductor devices and biological function.Starting from first principles on the microscopic level (as embodied in the Schrödinger equation) electronic, mechanical and structural properties of molecules and materials can now be calculated with a remarkable degree of accuracy. We work on developing and refining new computational tools and applying them to a broad spectrum of fundamental and applied problems in physics, chemistry, materials science and, particularly at present, in biology.Solids and fluids often show unusual collective behaviour resulting from cooperative quantum or classical phenomena. For such phenomena a more model-based approach is often appropriate, and we are using such methods to attack problems in magnetism, superfluidity, nonlinear optics, mesoscopic systems, complex fluids and solids, and bio-polymers. Collective behaviour comes even more to the fore in systems on a larger scale. As examples, we work on self-organising structures in "soft" condensed matter systems, non-linear dynamics of interacting systems, and models of biophysical processes, all of which bridge the gap between molecular and mesoscopic scales.

作为理论家，我们构建物理和化学过程的模型，这些模型通常受到实验发现的启发，我们概括这些模型及其解决方案，以预测新的实验，我们将这些模型的解决方案中出现的概念和理论工具转移到其他研究领域，在协调的跨学科努力中。简而言之，理论的作用是理解在实验室或日常生活中观察到的已知现象，并预测新的物理过程和现象。我们的理论研究既包括进行计算，定量地理解和预测物质的行为，也包括建立模型，以阐明物理、化学、材料科学和生物学中的突发行为。理论的作用包括基础知识的创造和对新技术和现有技术建模的实际应用。我们的活动的应用是各种各样的超冷原子，半导体器件和生物功能。从微观层面的第一性原理开始（如Schrödinger方程所体现的那样），分子和材料的电子、机械和结构特性现在可以以惊人的精度计算出来。我们致力于开发和改进新的计算工具，并将它们应用于物理学、化学、材料科学，尤其是目前在生物学领域的广泛基础和应用问题。固体和流体经常表现出不寻常的集体行为，这是由于量子或经典现象的协同作用。对于这类现象，通常更适合采用基于模型的方法，我们正在使用这些方法来研究磁学、超流动性、非线性光学、介观系统、复杂流体和固体以及生物聚合物等问题。在规模更大的系统中，集体行为更为突出。例如，我们研究“软”凝聚态系统中的自组织结构，相互作用系统的非线性动力学和生物物理过程模型，所有这些都在分子和介观尺度之间架起了桥梁。

项目成果

Constant-pressure nested sampling with atomistic dynamics

具有原子动力学的恒压嵌套采样

• DOI: 10.48550/arxiv.1710.11085
• 发表时间: 2017
• 作者: Baldock R

Development and Validation of the QUBE Protein Force Field

• DOI: 10.26434/chemrxiv.7565222.v2
• 发表时间: 2019-05
• 作者: A. Allen;M. J. Robertson;M. Payne;Daniel Cole

Determining pressure-temperature phase diagrams of materials

• DOI: 10.1103/physrevb.93.174108
• 发表时间: 2016-05-13
• 期刊: PHYSICAL REVIEW B
• 影响因子: 3.7
• 作者: Baldock, Robert J. N.;Partay, Livia B.;Csanyi, Gabor
• 通讯作者: Csanyi, Gabor