Theory of Condensed Matter Group, Cambridge - Critical Mass Grant

Lead Research Organisation: University of Cambridge
Department Name: Physics

Abstract

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.

Planned Impact

Although we are a theoretical group we have a long track record of delivering impact from our research. As detailed in the Case for Support, we already have in place many mechanisms to ensure impact from our work and a significant fraction of our previous research has reached, or is in the process of reaching, the market. The reasons that this is possible, despite the theoretical nature of our research, is that much of our work is either (i) targeted at experimental systems so that our theoretical work forms a natural complement to experiment thus adding value to the experiment by providing interpretation and validation and/or (ii) aimed at providing information that is of real world use without the need for extensive experimental input and/or (iii) although purely theoretical in its nature in the initial stages of research concerns systems which can be realized experimentally thus not only allowing our theoretical predictions to be tested but also opening up the longer term possibility that they can have a real world impact.

The group has a broad experience of technology transfer. Professor Payne is the so-called 'Departmental Champion' providing a link between the Cavendish Laboratory and Cambridge Enterprise. One of the tasks associated with this role is providing advice about technology transfer to those members of the Cavendish who are not familiar with this process. It is clear to anyone who has been involved in commercialisation that the demands on technology and software for successful technology transfer are significantly higher than those necessary to, say, publish a paper and that the amount of work required to make the process successful is extremely high. Thus the examples of technology transfer from our group, detailed in the Pathways to Impact, not only indicate the quality of the science involved but indicate that we take the requirement to deliver impact from our work very seriously and are prepared to dedicate the time and effort necessary to make this process successful.

Publications

10 25 50
 
Description We are carrying out research across a broad range of condensed matter physics with particular success in materials discovery and understanding the influence of anharmonicity on material properties, tolopological systems, cold atoms and, finally, the properties of liquid crystal elastomers, in particular their ability to change shape on illumination or temperature change
Exploitation Route Most of the research is part of ongoing programmes and various aspects could be exploited in various application areas.
Sectors Aerospace, Defence and Marine,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

 
Description The Cambridge Theory of Condensed Matter Group Critical Mass Grant was one of a long line of grants that provided long term flexible funding for the core activities of the research group. These grants have allowed us to be innovative, respond rapidly to research opportunities, take on long term riskier research and to support ongoing software development projects. The outcomes reported elsewhere give some indication of the impact of these grants which is clearly marked by many metrics such as developing the research careers of out young researchers, awards and prizes to the PI and Co-Is and to software that is now sold commercially. Over the period of this grant we made major advances in understanding topological systems, including anharrmonicity in the description of properties of materials and the mathematical modelling of biological systems. The Group was subsequently awarded a further Critical Mass Grant in 2017.
First Year Of Impact 2012
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Cultural,Societal,Economic

 
Description E-Infrastructure Leadership Council
Geographic Reach National 
Policy Influence Type Participation in advisory committee
Impact I believe that I have done much to make Government and Research Funders recognise that development of high quality software is an intellectual pursuit of itself (rather than only the application of this software to a scientific problem)..
URL https://www.gov.uk/government/groups/e-infrastructure-leadership-council
 
Title Data for "Energetics of H2 clusters from density functional and coupled cluster theories" 
Description Data for "Energetics of H2 clusters from density functional and coupled cluster theories" 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
 
Title Data for "Shape and Energy Consistent Pseudopotentials for Correlated Electron systems" 
Description Code and data for the generation and testing of pseudopotentials accurate for use in abinitio correlated electron calculations. Generated pseudopotentials are included, together with the results of accuracy tests for a set of small molecules using both coupled-cluster and density functional theory. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
 
Title Data for "Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code" 
Description  
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
URL https://www.repository.cam.ac.uk/handle/1810/305046
 
Title Example input/output files for "Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles" 
Description This repository contains example input and output ONETEP files for linear response calculations and DFT+U+J calculations on manganese oxide (MnO) and hexahydrated transition metal complexes ([M(H2O)6]n+, for M = Ti to Zn and n = 2 and/or 3). Specifically, the repository contains: mno/ input (*.dat) and output (*.onetep) files for a typical DFT+U+J calculation on MnO, as well as the requisite pseudopotentials (Mn and O) hexaaqua/optimised_structures/ atomic coordinates of hexahydrated transition metals as optimised using the PBE exchange-correlation functional hexaaqua/pseudopotentials/ all pseudopotentials used for the hexahydrated transition metal complexes (Ti to Zn, as well as O and H) hexaaqua/linear_response_calculations/ input/output files from linear response calculations on [Cr(H2O)6]3+ hexaaqua/dft+u_calculations/ input/output files for DFT+U+J calculation on [Zn(H2O)6]2+ and a README file. These calculations are representative of those performed in the associated publication. 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
 
Title Research data supporting "Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs" 
Description Data for "Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs" 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
 
Title CASTEP 
Description A quantum mechanical atomistic simulation tool 
Type Of Technology Software 
Impact The software was originally licenced in 1994 but is continually upgraded and improved. It is sold commercially by Biovia (formerly Accelrys) with annual sales in excess of £1million and cumulative sales in excess of $30 
URL http://accelrys.com/products/materials-studio/quantum-and-catalysis-software.html
 
Title ONETEP 
Description ONETEP is a linear scaling quantum mechanical atomistic simulation tool 
Type Of Technology Software 
Impact This software is continuously improved in terms of both functionality and speed. It has been sold commercially by Biovia (formerly Accelrys) since 2004 and now has commercial sales in excess of $4.5million 
URL http://accelrys.com/products/materials-studio/quantum-and-catalysis-software.html