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
Mujica A
(2017)
New tetrahedral polymorphs of the group-14 elements
in Journal of Physics: Conference Series
Badinski A
(2008)
Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces
in Physical Review B
Meng F
(2016)
Nonlinear elasticity of semiflexible filament networks.
Meng F
(2016)
Nonlinear elasticity of semiflexible filament networks.
in Soft matter
Béri B
(2012)
Nonlocal conductance reveals helical superconductors
in Physical Review B
Lu Z
(2011)
Novel Fermi Liquid of 2D Polar Molecules
Cohen SI
(2011)
Nucleated polymerization with secondary pathways. I. Time evolution of the principal moments.
in The Journal of chemical physics
Cooper NR
(2009)
Observable bulk signatures of non-Abelian quantum Hall States.
in Physical review letters
Cooper N
(2011)
Optical flux lattices for two-photon dressed states
in EPL (Europhysics Letters)
Cooper NR
(2011)
Optical flux lattices for ultracold atomic gases.
in Physical review letters
Laraia L
(2015)
Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions.
in Chemistry & biology
Klein AM
(2011)
Patterning as a signature of human epidermal stem cell regulation.
in Journal of the Royal Society, Interface
Sun J
(2012)
Persistence and eventual demise of oxygen molecules at terapascal pressures.
in Physical review letters
Needs R
(2016)
Perspective: Role of structure prediction in materials discovery and design
in APL Materials
Drummond ND
(2009)
Phase diagram of the low-density two-dimensional homogeneous electron gas.
in Physical review letters
Young Kim D
(2012)
Phase stability and superconductivity of strontium under pressure
in Applied Physics Letters
Kneževic M
(2013)
Photoferroelectric solar to electrical conversion
in Applied Physics Letters
Bhaseen MJ
(2009)
Polaritons and pairing phenomena in Bose-Hubbard mixtures.
in Physical review letters
Lee LP
(2013)
Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning.
in Journal of chemical theory and computation
Lappala A
(2016)
Polymer glass transition occurs at the marginal rigidity point with connectivity z* = 4.
in Soft matter
Griffiths G
(2009)
Post-cotunnite phase of TeO 2 obtained from first-principles density-functional theory methods with random-structure searching
in Physical Review B
Kim DY
(2011)
Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen.
in Physical review letters
Pickard CJ
(2011)
Predicted pressure-induced s-band ferromagnetism in alkali metals.
in Physical review letters
Lyle MJ
(2015)
Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.
in Proceedings of the National Academy of Sciences of the United States of America
Gao H
(2019)
Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
in Physical Review Materials
Béri B
(2012)
Probing fractional topological insulators with magnetic edge perturbations.
in Physical review letters
Edge J
(2011)
Probing ultracold Fermi gases with light-induced gauge potentials
in Physical Review A
O'Regan D
(2010)
Projector self-consistent DFT + U using nonorthogonal generalized Wannier functions
in Physical Review B
Cole D
(2010)
Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations
in EPL (Europhysics Letters)
Lloyd-Williams J
(2015)
Pseudopotential for the electron-electron interaction
in Physical Review B
Trail JR
(2013)
Pseudopotentials for correlated electron systems.
in The Journal of chemical physics
Badinski A
(2008)
Publisher's Note: Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials [Phys. Rev. B 78 , 035134 (2008)]
in Physical Review B
Bernstein N
(2012)
QM/MM simulation of liquid water with an adaptive quantum region.
in Physical chemistry chemical physics : PCCP
Huggins DJ
(2015)
Quantifying the entropy of binding for water molecules in protein cavities by computing correlations.
in Biophysical journal
Zaccone A
(2011)
Quantifying the reversible association of thermosensitive nanoparticles.
in Physical review letters
Vukovic S
(2018)
Quantitative metrics for drug-target ligandability.
Vukovic S
(2018)
Quantitative metrics for drug-target ligandability.
in Drug discovery today
Kwasigroch M
(2012)
Quantum fluctuations of vortex lattices in ultracold gases
in Physical Review A
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
Drummond N
(2009)
Quantum Monte Carlo calculation of the energy band and quasiparticle effective mass of the two-dimensional Fermi fluid
in Physical Review B
Drummond N
(2013)
Quantum Monte Carlo calculation of the Fermi liquid parameters of the two-dimensional homogeneous electron gas
in Physical Review B
Drummond N
(2011)
Quantum Monte Carlo calculation of the zero-temperature phase diagram of the two-component fermionic hard-core gas in two dimensions
in Physical Review B
Driver KP
(2010)
Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica.
in Proceedings of the National Academy of Sciences of the United States of America
Hsing C
(2013)
Quantum Monte Carlo studies of 13-atom simple metallic clusters
in Physical Review B
Hsing C
(2009)
Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations
in Physical Review B
Drummond ND
(2011)
Quantum Monte Carlo study of a positron in an electron gas.
in Physical review letters
Koseki J
(2008)
Quantum Monte Carlo study of porphyrin transition metal complexes.
in The Journal of chemical physics
Trail J
(2017)
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO 2 polymorphs
in Physical Review B
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 |