University of Bristol

Fred Manby

Development of methods in electronic structure theory

Research group

Group photo 2012
Manby and Tew research groups, February 2012: L-R: David Tew, David Coughtrie, Peter Bygrave, James Womack, Greg Bellchambers, Dave Glowacki, Tamsin Bell, Emma Tanner, Rob Pennifold, Fred Manby, Daniel Kats, Scott Habershon, Chris Taylor, Wataru Mizukami

Research fellows

  1. Dr Scott Habershon (2010–) Leverhulme Fellow

Postdocs

  1. Dr Daniel Kats (2011–) Tensor factorization in electronic structure theory
  2. Dr Dave Glowacki (2009–) Condensed-phase reaction dynamics [with Jeremy Harvey]

Postgraduate students

  1. Martina Stella (2012–) Quantum embedding for bioinorganic chemistry
  2. James Womack (2010–) Some new ideas in explicitly correlated electronic structure theory
  3. Chris Taylor (2010–) Ab initio simulation of liquids
  4. Peter Bygrave (2008–) Many-body treatment of solids [with Neil Allan]
  5. Greg Bellchambers (2008–) Efficient approximate DFT methods for simulation

Undergraduate project students

  1. Rob Pennifold (2011/12) Investigation of electronic wavefunctions using quantum information theory
  2. Emma Tanner (2010/11) Energetics of clathrate hydrates by many-body expansion

Previous group members

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

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. Jeremy Bass (UG 2010/11) Investigation of electronic wavefunctions using quantum information theory
  2. Sam Palmer (UG 2010/11) Ab initio calculation of a two-body effective potential for water
  3. Stephen Nolan (PG 2007–2011) The electron correlation problem in crystalline solids
  4. David Case (PG 2007–2011) New approaches to electron correlation based on the Ornstein-Zernike equation
  5. Dr Darragh O'Neill (PDRA 2008–2010) Ab initio Monte-Carlo simulation of liquids.
  6. Prof Yuki Kurashige (2010), Visitor from IMS, Japan, Tensor-factorized amplitudes in coupled-cluster theory
  7. James Womack (UG 2009/10) Pair correlation theories of electronic structure. Stayed on as a PhD student.
  8. Chris Taylor (UG 2009/10) Nucleation of water clusters using ab initio electronic structure theory. Stayed on as a PhD student.
  9. Dr Christopher Woods (PDRA 2007–2009) Accelerating rational drug design with multi-threaded array processors. Now with Prof Adrian Mulholland, Bristol.
  10. Dr Kara Ranaghan (PDRA 2006–2007) Development and application of QM/MM methodology. Now with Dr Adrian Mulholland, Bristol.
  11. Dr Henk Eshuis (PG 2005–2009) Explicitly propagated time-dependent electronic structure theory. Now with Prof Filipp Furche in UC Irvine.
  12. Dr Philip Brown (PG 2005–2009) Accurate computational chemistry on MTAP computer architectures. Now at Red Oak Consulting.
  13. Natasha Harbinson (UG 2008/9) Improving correlation energies using intracules
  14. Eleanor Brickley (UG 2008/9) Linear relationships between ionic crystal cohesive energies and diatomic binding energies
  15. Dr Qinghua Ren (PDRA 2008–09) Theoretical treatment of optimal control of molecular transformations [with Gabriel Balint-Kurti]
    Now working with Tell Tuttle, Strathclyde
  16. 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!
  17. 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!
  18. 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
  19. Joshua Nunn (Summer project student, 2007) Benchmarking spin-component-scaled MP2 for basis set corrections
  20. Austin Dwyer (UG 2006/7) Intracule densities and intracule matrices
    Went on to do a PhD with David Tozer at Durham
  21. Michele Memoli (UG 2006/7) Electron correlation in solids and surfaces
  22. 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
  23. 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.
  24. 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
  25. Diccon Bate (UG 2005/6) Asymptotic three-body interactions of water
  26. Owen Dias (UG 2005/6) Asymptotic two-body interactions of water
  27. Alisdair Wallis (UG 2005/6) Incremental scheme for the treatment of liquid water
    Went on to a PhD with Jeremy Hutson in Durham
  28. 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.
  29. Max Howell (UG 2003/4) The form of the correlation hole
    [First Prize (joint) for Final Year UG Project Talk]
  30. Andrew May (UG 2001/2) Sparse linear algebra in electronic structure theory
    [Second Prize for Final Year UG Project Talk]
  31. 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