Cambridge Condensed Matter Theory Programme Grant

剑桥凝聚态理论项目资助

• 批准号: EP/F032773/1
• 负责人: Michael Payne
• 金额: $ 490.39万
• 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: 2008
• 资助国家: 英国
• 起止时间: 2008 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FF032773%2F1
• 关键词: Cambridge; Condensed; Matter; Theory; Programme

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 DNA assembly.Starting from first principles on the microscopic level (as embodied in the Schrdinger 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 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, andbio-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，在协调一致的跨学科努力中。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。我们的理论研究既要进行计算，定量地理解和预测物质的行为，也要建立模型，阐明物理学，化学，材料科学和生物学中涌现行为的景观。理论的作用包括基础知识的创造和新技术和现有技术建模的实际应用。我们的工作应用范围广泛，从超冷原子、半导体器件到DNA组装，从微观层面的第一性原理（如薛定谔方程）开始，现在可以非常精确地计算分子和材料的电子、机械和结构特性。我们致力于开发和改进新的计算工具，并将其应用于物理，化学，材料科学和生物学中的广泛基础和应用问题。固体和流体经常表现出由合作量子或经典现象引起的不寻常的集体行为。对于这样的现象，一个更基于模型的方法往往是适当的，我们正在使用这样的方法来攻击问题的磁性，超流性，非线性光学，介观系统，复杂的流体和固体，和生物聚合物。在更大规模的系统中，集体行为甚至更加突出。作为例子，我们的工作在软凝聚态系统的自组织结构，相互作用系统的非线性动力学，和生物物理过程的模型，所有这些桥梁之间的差距差距分子和介观尺度。

项目成果

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

• DOI: 10.1107/s0108768111042868
• 发表时间: 2011-12
• 期刊: Acta crystallographica. Section B, Structural science
• 作者: Bardwell DA;Adjiman CS;Arnautova YA;Bartashevich E;Boerrigter SX;Braun DE;Cruz-Cabeza AJ;Day GM;Della Valle RG;Desiraju GR;van Eijck BP;Facelli JC;Ferraro MB;Grillo D;Habgood M;Hofmann DW;Hofmann F;Jose KV;Karamertzanis PG;Kazantsev AV;Kendrick J;Kuleshova LN;Leusen FJ;Maleev AV;Misquitta AJ;Mohamed S;Needs RJ;Neumann MA;Nikylov D;Orendt AM;Pal R;Pantelides CC;Pickard CJ;Price LS;Price SL;Scheraga HA;van de Streek J;Thakur TS;Tiwari S;Venuti E;Zhitkov IK
• 通讯作者: Zhitkov IK

Publisher's Note: Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials [Phys. Rev. B 78 , 035134 (2008)]

出版商注释：具有非局部赝势的扩散蒙特卡罗方法中的总力 [Phys。

• DOI: 10.1103/physrevb.78.079903
• 发表时间: 2008
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Badinski A

Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces

用于精确扩散量子蒙特卡罗力的节点 Pulay 项

• DOI: 10.1103/physrevb.77.085111
• 发表时间: 2008
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Badinski A

Energy derivatives in quantum Monte Carlo involving the zero-variance property.

涉及零方差性质的量子蒙特卡罗能量导数。

• DOI: 10.1063/1.3013817
• 发表时间: 2008
• 期刊: The Journal of chemical physics
• 作者: Badinski A

Mechanical switching of ferroelectric rubber.

铁电橡胶的机械开关。

• DOI: 10.1103/physreve.79.061704
• 发表时间: 2009
• 期刊: Physical review. E, Statistical, nonlinear, and soft matter physics
• 作者: Adams JM