University of Bristol

Fred Manby

Development of methods in electronic structure theory

Research group

Group photo 2010
Manby and Tew research groups, January 2010: L-R: Dave Glowacki, Yuki Kurashige (visitor), Daniel Goetz, David Tew, James Womack, Fred Manby, Stephen Nolan, Peter Bygrave, Chris Taylor, Greg Bellchambers, Kerensa Slade, Christopher Woods, Darragh O'Neill and David Case. Group photo
A clay-pigeon-shooting trip, Autumn 2008. L-R: Henk, Dave, Kerensa, Darragh, Pete, Fred, Steve, Phil, the fellow who tried to teach us how to shoot, an amiable dog, Greg

Visitors

  1. Prof Yuki Kurashige (2010), Visitor from IMS, Japan, Tensor-factorized amplitudes in coupled-cluster theory

Postdocs

  1. Dr Dave Glowacki (2009–) Condensed-phase reaction dynamics
  2. Dr Darragh O'Neill (2008–) Ab initio Monte-Carlo simulation of liquids
  3. Dr Christopher Woods (2007–) Accelerating rational drug design with multi-threaded array processors

Postgraduate students

  1. Kerensa Slade (2008–) Free-energy methods for solvated reactions [with Adrian Mulholland]
  2. Peter Bygrave (2008–) Many-body treatment of solids [with Neil Allan]
  3. Greg Bellchambers (2008–) DFT methods for electron transfer
  4. Stephen Nolan (2007–) The electron correlation problem in crystalline solids [with Neil Allan]
  5. David Case (2007–) New approaches to electron correlation

Undergraduate project students

  1. James Womack (2009/10) Pair correlation theories of electronic structure
  2. Chris Taylor (2009/10) Nucleation of water clusters using ab initio electronic structure theory

Previous group members

Group photo
(2006) L-R: Owen, Henk, Senthil, Diccon, Fred, Phil, Ricardo (visiting from Stuttgart), Alisdair, Shiyang
Group photo
(2008) L-R: Greg, Qinghua, Juliette, Dave, Darragh, Kara, Phil, Pete, Christopher, Fred, Henk and Stephen

  1. Dr Kara Ranaghan (2006–) Development and application of QM/MM methodology. Now with Dr Adrian Mulholland, Bristol.
  2. Dr Henk Eshuis (PG 2005–2009) Explicitly propagated time-dependent electronic structure theory. Now with Prof Filipp Furche in UC Irvine.
  3. Dr Philip Brown (PG 2005–2009) Accurate computational chemistry on MTAP computer architectures. Now at Red Oak Consulting.
  4. Natasha Harbinson (UG 2008/9) Improving correlation energies using intracules
  5. Eleanor Brickley (UG 2008/9) Linear relationships between ionic crystal cohesive energies and diatomic binding energies
  6. Dr Qinghua Ren (PDRA 2008–09) Theoretical treatment of optimal control of molecular transformations [with Gabriel Balint-Kurti]
    Now working with Tell Tuttle, Strathclyde
  7. Peter Bygrave (UG 2007/8) Many-body treatment of solids [with Neil Allan]
    [Joint first prize: Hewlett-Packard prize for final year project presentation]
    Still here!
  8. Greg Bellchambers (2007/8) Effective solvation models
    [Gabriel Balint-Kurti undergraduate prize winner]
    [Joint first prize: Hewlett-Packard prize for final year project presentation]
    Still here!
  9. 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
  10. Joshua Nunn (Summer project student, 2007) Benchmarking spin-component-scaled MP2 for basis set corrections
  11. Austin Dwyer (UG 2006/7) Intracule densities and intracule matrices
    Went on to do a PhD with David Tozer at Durham
  12. Michele Memoli (UG 2006/7) Electron correlation in solids and surfaces
  13. Stephen Nolan (UG 2006/7) Accurate geometries of Ar···XCl for X=H,Li,Na
    Stayed to do a PhD supervised jointly by FRM and Neil Allan
  14. Dr Senthilkumar Kittusamy (PDRA 2005–2006) Development and application of QM/MM methodology
    Left Bristol to take up a permanent position in India: now a Lecturer in Physics, Bharathiar University, Coimbatore.
  15. 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
  16. Diccon Bate (UG 2005/6) Asymptotic three-body interactions of water
  17. Owen Dias (UG 2005/6) Asymptotic two-body interactions of water
  18. Alisdair Wallis (UG 2005/6) Incremental scheme for the treatment of liquid water
    Went on to a PhD with Jeremy Hutson in Durham
  19. 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.
  20. Max Howell (UG 2003/4) The form of the correlation hole
    [First Prize (joint) for Final Year UG Project Talk]
  21. Andrew May (UG 2001/2) Sparse linear algebra in electronic structure theory
    [Second Prize for Final Year UG Project Talk]
  22. Scott Habershon (UG 2000/1, Birmingham) Density matrix functional theory
    Did a PhD with Roy Johnston in Birmingham and is now in Oxford with David Manolopoulos