Former group members

  • Tim is a former student who was apart of the TMCS CDT. He worked on using Unsöld-type approximations to make a novel class of correlation density functionals. He was also heavily involved in the looking after entos package.
  • Harry Stroud (UG 2017/18) worked on time-dependent and time-independent theories of nonadiabatic dynamics for model Hamiltonians. Was accepted as a student in the TMCS CDT.
  • Joe Harper (UG 2017/18) worked on computing interaction potentials between water molecules under confinement in carbon nanotubes.
  • Rich Hall (UG 2017/18) worked on benchmarking delta-SCF against TDDFT for excited states of small chromophores.
  • Dr Felix Vaughan (PG 2013–2017) working on Efficiency of energy capture in bacterial photosynthesis
  • Dr Takashi Tsuchiya (2015–2017) now working for a company in Japan. Takashi worked on Embedded mean-field theory: chemical simulation in complex environments, funded by EPSRC EP/M013111/1
  • Jenna Ram (UG 2016/17) worked on time-dependent and time-independent theories of nonadiabatic dynamics for model Hamiltonians.
  • Joseph Salmon (UG 2016/17) worked on building model excitonic Hamiltonians for light harvesting complexes in purple bacteria.
  • Prof Casper Steinmann (2014–2016) now a professor at Aalborg University in Denmark. Models for environment polarization based on the polaron transform. 
  • Dr Clem Stross (PG 2012–2016) Energy transfer and initial states in photosynthetic complexes
  • Dr Kaito Miyamoto (PG 2013–2016) Mean-field embedding theory for large-scale electronic structure calculations (funded by Toyota Central R&D Labs)
  • Dr Rob Pennifold (PG 2012–2016) Accurate mechanistic studies of large catalytic systems: accessing high-level ab initio methods
  • Stash Welsh (TMCS Project 2016) Convergence of the many-body expansion
  • Rob Shaw (TMCS Project 2016) Diffusion Monte Carlo calculations on systems of coupled Drude oscillators
  • Luke Hazell (UG 2015/16) Diffusion Monte Carlo calculations on Drude oscillator systems
  • Toby Simpson (UG 2015/16) Batching algorithms for DFT quadrature
  • James Kelly  (UG 2015/16) Application of the hierarchical method [10.1039/B613676A] to graphene
  • Dr Mainak Sadhukhan (Royal Society Newton International Fellow, 2014–16) Investigations of Drude oscillators interacting through the exact Coulomb potential. Went on to a second PDRA position with Prof Alexander Tkatchenko at the University of Luxembourg.
  • Dr Martina Stella (PG 2012–16) Quantum embedding for bioinorganic chemistry. Went on to a PDRA with Prof Alessandro De Vita in King’s College London.
  • Dr James Womack (PG 2010–16) Evaluating Many-Electron Molecular Integrals for Quantum Chemistry. DOI 10.13140/RG.2.1.2485.3843. Went on to a PDRA with Prof Chris Skylaris in Southampton.
  • Dr Chris Taylor (PG 2010–2015) Embedded many-body methods for solids. Went on to a PDRA position with Prof Graeme Day in Southampton.
  • Clem Stross (UG 2012/13) Energy transfer in the photosynthetic light harvesting complex LH2. Winner of The Joseph Gerratt Prize (Best Chemical Physics Student) and the AstraZeneca Prize (Best final-year research project in Physical and Theoretical Chemistry). Stayed on for a PhD in the group.
  • Ben Peck (UG 2012/13) Crystal polymorph energetics through corrected DFT.
  • Dr Daniel Kats (PDRA 2011–2013) Automatic implementation of local correlation methods, and distinguishable cluster theory. Went on to work with Prof Hans-Joachim Werner, Stuttgart.
  • Peter Bygrave (PG 2008–2012) Many-body treatment of solids. Went on to a postdoc position with Prof Graeme Day in Southampton.
  • Greg Bellchambers (PG 2008–2012) Efficient approximate DFT methods for simulation. Went on to a PDRA with Filipp Furche, UC Irvine.
  • Rob Pennifold (UG 2011/12) Investigation of electronic wavefunctions using quantum information theory. Stayed on to do a PhD with Jeremy Harvey and me.
  • Emma Tanner (UG 2011/12) Energetics of clathrate hydrates by many-body expansion.
  • Jeremy Bass (UG 2010/11) Investigation of electronic wavefunctions using quantum information theory.
  • Sam Palmer (UG 2010/11) Ab initio calculation of a two-body effective potential for water.
  • Stephen Nolan (PG 2007–2011) The electron correlation problem in crystalline solids.
  • David Case (PG 2007–2011) New approaches to electron correlation based on the Ornstein-Zernike equation. Went on to do a postdoc with Prof Graeme Day in Southampton.
  • Dr Darragh O’Neill (PDRA 2008–2010) Ab initio Monte-Carlo simulation of liquids.
  • Prof Yuki Kurashige (Visitor, 2010) visitor from IMS, Japan, Tensor-factorized amplitudes in coupled-cluster theory.
  • James Womack (UG 2009/10) Pair correlation theories of electronic structure. Stayed on as a PhD student, and thence to a postdoc with Prof Chris Skylaris in Southampton.
  • Chris Taylor (UG 2009/10) Nucleation of water clusters using ab initio electronic structure theory. Stayed on as a PhD student.
  • Dr Christopher Woods (PDRA 2007–2009) Accelerating rational drug design with multi-threaded array processors. Now a Research Software Engineer at Bristol.
  • Dr Kara Ranaghan (PDRA 2006–2007) Development and application of QM/MM methodology. Now with Prof Adrian Mulholland, Bristol.
  • Prof Henk Eshuis (PG 2005–2009) Explicitly propagated time-dependent electronic structure theory. Now a Professor at Montclair State University.
  • Dr Philip Brown (PG 2005–2009) Accurate computational chemistry on MTAP computer architectures. Now at Red Oak Consulting.
  • Natasha Harbinson (UG 2008/9) Improving correlation energies using intracules.
  • Eleanor Brickley (UG 2008/9) Linear relationships between ionic crystal cohesive energies and diatomic binding energies.
  • Dr Qinghua Ren (PDRA 2008–09) Theoretical treatment of optimal control of molecular transformations (with Gabriel Balint-Kurti).
  • Peter Bygrave (UG 2007/8) Many-body treatment of solids (with Neil Allan).
    (Joint first prize: Hewlett-Packard prize for final year project presentation.)
  • Greg Bellchambers (2007/8) Effective solvation models. (Gabriel Balint-Kurti undergraduate prize winner; Joint first prize: Hewlett-Packard prize for final year project presentation.)
  • Dr Shiyang Zou (PDRA 2005–2008) Theoretical treatment of optimal control of molecular transformations (with Gabriel Balint-Kurti). Took a permanent position at the Institute of Applied Physics and Computational Mathematics, Beijing.
  • Joshua Nunn (Summer project student, 2007) Benchmarking spin-component-scaled MP2 for basis set corrections.
  • Austin Dwyer (UG 2006/7)  Intracule densities and intracule matrices.
    Went on to do a PhD with David Tozer at Durham.
  • Michele Memoli (UG 2006/7)  Electron correlation in solids and surfaces.
  • Stephen Nolan (UG 2006/7)  Accurate geometries of Ar···XCl for X=H, Li, Na. Stayed to do a PhD supervised jointly by Fred and Neil Allan.
  • Dr Senthilkumar Kittusamy (PDRA 2005–2006) Development and application of QM/MM methodology. Left Bristol to take up a permanent position in India, at Bharathiar University, Coimbatore.
  • Dr Andrew May (PhD 2002–2005) Explicitly correlated electronic structure theory.
    First Prize (Joint) for Hewlett-Packard graduate presentation. Coulson Prize for presentation at the RSC TCG meeting. Went on to work with Peter Knowles in Cardiff.
  • Diccon Bate (UG 2005/6)  Asymptotic three-body interactions of water.
  • Owen Dias (UG 2005/6)  Asymptotic two-body interactions of water.
  • Alisdair Wallis (UG 2005/6) Incremental scheme for the treatment of liquid water. Went on to a PhD with Jeremy Hutson in Durham.
  • Philip Brown (UG 2004/5) Non-Born-Oppenheimer treatment of protons. Highly commended for Final Year UG Project Talk. Went on to do a PhD in the group.
  • Max Howell (UG 2003/4) The form of the correlation hole. First Prize (joint) for Final Year UG Project Talk. Went on to do something indescribably useful.
  • Andrew May (UG 2001/2)  Sparse linear algebra in electronic structure theory
    [Second Prize for Final Year UG Project Talk]. Stayed on for a PhD in the group.
  • Scott Habershon (UG 2000/1, Birmingham) Density matrix functional theory. Returned to the group in Bristol much later on a Leverhulme fellowship.