Cambridge Condensed Matter Theory Programme 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 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.
Organisations
Publications
Trail J
(2017)
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO 2 polymorphs
in Physical Review B
Trail J
(2017)
Energetics of H 2 clusters from density functional and coupled cluster theories
in Physical Review B
Trail JR
(2015)
Correlated electron pseudopotentials for 3d-transition metals.
in The Journal of chemical physics
Trail JR
(2017)
Shape and energy consistent pseudopotentials for correlated electron systems.
in The Journal of chemical physics
Trail JR
(2014)
Comparison of Smooth Hartree-Fock Pseudopotentials.
in Journal of chemical theory and computation
Trail JR
(2013)
Pseudopotentials for correlated electron systems.
in The Journal of chemical physics
Vishveshwara S
(2010)
Correlations and beam splitters for quantum Hall anyons
in Physical Review B
Vukovic S
(2018)
Quantitative metrics for drug-target ligandability.
Vukovic S
(2018)
Quantitative metrics for drug-target ligandability.
in Drug discovery today
Vukovic S
(2016)
Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites.
in Journal of physics. Condensed matter : an Institute of Physics journal
Wade AD
(2018)
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.
in Journal of chemical information and modeling
Warner M
(2010)
Curvature in nematic elastica responding to light and heat
in Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Warner M
(2012)
Mechanical and optical bending of nematic elastomer cantilevers.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Warner M
(2009)
Two-color nonlinear absorption of light in dye layers
in Physical Review A
Weber C
(2013)
Importance of many-body effects in the Kernel of hemoglobin for ligand binding.
in Physical review letters
Weber C
(2012)
Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
in Physical review letters
Weber C
(2014)
Renormalization of myoglobin-ligand binding energetics by quantum many-body effects.
in Proceedings of the National Academy of Sciences of the United States of America
Weerasinghe G
(2011)
Computational searches for iron carbide in the Earth's inner core
in Physical Review B
Weerasinghe GL
(2014)
Compression algorithm for multideterminant wave functions.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Weerasinghe GL
(2015)
Computational searches for iron oxides at high pressures.
in Journal of physics. Condensed matter : an Institute of Physics journal
Witkowski L
(2009)
Quenched random disorder and x-ray scattering in smectic elastomers
in Physical Review E
Wojs A
(2009)
Skyrmions in the Moore-Read state at nu=5/2
Wo´js A
(2011)
Skyrmions in a Half-Filled Second Landau Level
Wójs A
(2011)
Search for non-Abelian statistics in half-filled Landau levels of graphene
in Journal of Physics: Conference Series
Wójs A
(2011)
Composite Fermion Dynamics in Half-Filled Landau Levels of Graphene
in Acta Physica Polonica A
Wójs A
(2010)
Skyrmions in the Moore-Read state at nu=5/2.
in Physical review letters
Xia K
(2017)
Ground state structure of high-energy-density polymeric carbon monoxide
in Physical Review B
Yamada Y
(2014)
Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)
in The European Physical Journal D
Yang Z
(2014)
Exact and approximate Kohn-Sham potentials in ensemble density-functional theory
in Physical Review A
Young Kim D
(2012)
Phase stability and superconductivity of strontium under pressure
in Applied Physics Letters
Zaccone A
(2020)
Rheology of hard glassy materials.
Zaccone A
(2011)
Quantifying the reversible association of thermosensitive nanoparticles.
in Physical review letters
Zaccone A
(2012)
Theory of molecular crowding in Brownian hard-sphere liquids.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Zaccone A
(2020)
Rheology of hard glassy materials.
in Journal of physics. Condensed matter : an Institute of Physics journal
Zaccone A
(2015)
Fragmentation and depolymerization of non-covalently bonded filaments.
in The Journal of chemical physics
Zaccone A
(2012)
Theory of thermally activated ionization and dissociation of bound states.
in Physical review letters
Zaccone A
(2014)
Microscopic origin of nonlinear nonaffine deformation in bulk metallic glasses
in Physical Review B
Zaccone A
(2011)
Network disorder and nonaffine deformations in marginal solids
in Physical Review B
Zaccone A
(2013)
Disorder-assisted melting and the glass transition in amorphous solids.
in Physical review letters
Description | Condensed Matter is intrinsically complex. The term refers to systems of vast numbers of atoms placed so close together that the electrons may no longer be confined to a single atom and the atoms interact strongly together. Perhaps not surprisingly, condensed matter systems can exhibit a vast array of different physical, chemical and/or biological properties, often on many different lengthscales. We should also remember that the fundamental equations of physics can usually only be solved exactly |
Exploitation Route | In some cases, there are opportunities for commercial exploitation of the methods we develop, particularly those involving computer modelling, but more realistically it is the novel phenomena and the systems and/or materials that exhibit them that will offer opportunities for commercial exploitation. As explained above we interact with many communities of other academic researchers. |
Sectors | Digital/Communication/Information Technologies (including Software),Healthcare,Manufacturing/ including Industrial Biotechology |
URL | http://www.tcm.phy.cam.ac.uk/ |
Description | The Cambridge Theory of Condensed Matter Programme 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 bymany 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. |
First Year Of Impact | 2009 |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Impact Types | Cultural,Societal,Economic |
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 |