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Articles on QMC published by members
of the Cambridge TCM group since 1994
  • 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)
    Y. Yamada, Y. Kita, M. Tachikawa, M.D. Towler, and R.J. Needs
    Submitted to J. Chem. Phys. (2012)
  • Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 87, 045131 (2013)
    [PDF]
  • Energetics of waters clusters: assessing the accuracy of quantum Monte Carlo and density functional theory
    M.J. Gillan, F.R. Manby, M.D. Towler and D. Alfè
    J. Chem. Phys. 136, 244105 (2012)
    [download]
  • Framework for constructing generic Jastrow correlation factors
    P. López Ríos, P. Seth, N.D. Drummond, and R.J. Needs
    Phys. Rev. E 86, 036703 (2012)
    [download]
  • Comparison of quantum Monte Carlo with time-dependent and static density-functional theory calculations of diamondoid excitation energies and Stokes shifts
    F. Marsusi, J. Sabbaghzadeh and N. D. Drummond
    Phys. Rev. B 84, 245315 (2011)
    [download]
  • Quantum Monte Carlo study of a positron in an electron gas
    N.D. Drummond, P. López Ríos, R.J. Needs and C.J. Pickard
    Phys. Rev. Lett 107, 207402 (2011)
    [PDF]
    [Auxiliary material]
  • Ground state properties of the one-dimensional electron liquid
    R.M. Lee and N.D. Drummond
    Phys. Rev. B 83, 245114 (2011)
    [arxiv, download]
  • Strategies for improving the efficiency of quantum Monte Carlo calculations
    R.M. Lee, G.J. Conduit, N. Nemec, P. López Ríos and N.D. Drummond
    Phys. Rev. E 83, 066706 (2011)
    [arxiv, download]
  • Petascale computing opens new vistas for quantum Monte Carlo
    M.J.Gillan, M.D. Towler and D.Alfè
    Psi-k Highlight of the Month (February, 2011)
    [PDF]
  • Quantum Monte Carlo calculation of the zero-temperature phase diagram of the two-component fermionic hard-core gas in two dimensions
    N.D. Drummond, N.R. Cooper, R.J. Needs and G.V. Shlyapnikov
    Phys. Rev. B 83, 195429 (2011).
    [PDF]
  • The lithium-thiophene riddle revisited
    M. Korth, S. Grimme and M.D. Towler
    J. Chem. Phys. 115, 11734 (2011)
    [PDF]
  • Quantum Monte Carlo, or, how to solve the many-particle Schrödinger equation accurately whilst retaining favourable scaling with system size
    M.D. Towler
    in 'Computational Methods for Large Systems' (Wiley, 2011)
    [PDF]
  • Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides
    Y. Kita, R. Maezono, M. Tachikawa, M.D. Towler and R. J. Needs
    J. Chem. Phys 135, 054108 (2011).
  • Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo
    R. Maezono, N. D. Drummond, A. Ma and R. J. Needs
    Phys. Rev. B 82, 184108 (2010).
    [download]
  • A variational Monte Carlo study of positronic compounds using inhomogeneous backflow transformations
    Y. Kita, M. Tachikawa, N. D. Drummond and R. J. Needs
    Chem. Lett. 39, 1136 (2010)
    [download]
  • Bulk and surface energetics of a lithium hydride crystal: Benchmarks from quantum Monte Carlo and quantum chemistry
    S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alfè, N. L. Allan, F. R. Manby and M.J. Gillan
    Phys. Rev. B 82, 165431 1-10 (2010).
    [PDF]
  • High-temperature high-pressure properties of silica from quantum Monte Carlo
    K.P. Driver, R.E. Cohen, Z. Wu, B. Militzer, P. López Ríos, M.D. Towler, R.J. Needs, and J.W. Wilkins
    Proc. Natl. Acad. Sci. USA, 107, 9519 (2010)
    [download]
  • Fundamental high-pressure calibration from all-electron quantum Monte calculations
    K.P. Esler, R.E. Cohen, B. Militzer, J. Kim, R.J. Needs, and M.D. Towler
    Phys. Rev. Lett. 104, 185702 (2010)
    [download]
  • Methods for calculating forces within quantum Monte Carlo
    A. Badinski, P.D. Haynes, J,R, Trail, and R.J. Needs
    J. Phys.: Condens. Matter     22, 074202 (2010)
    [download]
  • Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
    N. Nemec, M.D. Towler and R.J. Needs
    J. Chem. Phys. 132, 034111 (2010).
    [PDF]
  • Continuum variational and diffusion quantum Monte Carlo calculations
    R.J. Needs, M.D. Towler, N.D. Drummond and P. López Ríos.
    J. Phys.: Condens. Matter     22, 023201 (2010)
    [download]
  • Diffusion Monte Carlo: exponential scaling of computational cost for large systems
    N. Nemec
    Phys. Rev. B 81, 035119 (2010)
    [download]
  • Inhomogeneous phase formation on the border of itinerant ferromagnetism
    G.J. Conduit, A.G. Green and B.D. Simons
    Phys. Rev. Lett. 103, 207201 (2009)
    [download]
  • Quantum Monte Carlo calculation of the energy band and quasiparticle effective mass of the two-dimensional Fermi fluid
    N.D. Drummond and R.J. Needs,
    Phys. Rev. B 80, 245104 (2009)
    [download]
  • Pilot waves, Bohmian metaphysics, and the foundations of quantum mechanics
    M.D. Towler (2009)
    [online]
  • Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule
    Y. Kita, R. Maezono, M. Tachikawa, M.D. Towler, R.J. Needs
    J. Chem. Phys. 131, 134310 (2009)
    [download]
  • Quantum Monte Carlo studies of covalent and metallic clusters: accuracy of density functional approximations
    C.R. Hsing, C.M. Wei, N.D. Drummond and R.J. Needs
    Phys. Rev. B 79, 245401 (2009)
    [download]
  • Exciton-exciton interaction and biexciton formation in bilayer systems
    R.M. Lee, N.D. Drummond, and R.J. Needs
    Phys. Rev. B 79, 125308 (2009)
    [download]
  • Phase diagram of the low-density two-dimensional homogeneous electron gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. Lett. 102, 126402 (2009)
    [PDF] (paper)
    [PDF] (auxiliary material)
  • Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 79, 085414 (2009)
    [PDF]
  • Energy derivatives in quantum Monte Carlo involving the zero-variance property
    A. Badinski, J.R. Trail, and R.J. Needs
    J. Chem. Phys 129, 224101 (2008)
    [download]
  • Diffusion Monte Carlo study of a valley degenerate electron gas and application to quantum dots
    G.J. Conduit and P.D. Haynes
    Phys. Rev. B 78, 195310 (2008).
    [download]
  • Finite-size errors in continuum quantum Monte Carlo calculations
    N.D. Drummond, R.J. Needs, A. Sorouri and W.M.C. Foulkes
    Phys. Rev. B 78, 125106 (2008)
    [download]
  • Quantum Monte Carlo study of porphyrin transition metal complexes
    J. Koseki, R. Maezono, M. Tachikawa, M.D. Towler and R.J. Needs
    J. Chem. Phys. 129, 085103 (2008)
    [download]
  • Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 128, 204103 (2008)
    [download]
  • Heavy-tailed random error in quantum Monte Carlo
    J.R. Trail
    Phys. Rev. E 77, 016703 (2008).
    [download]
  • Alternative sampling for variational quantum Monte Carlo
    J.R. Trail
    Phys. Rev. E 77, 016704 (2008).
    [download]
  • Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces
    A. Badinski, P.D. Haynes and R.J. Needs
    Phys. Rev. B 77 085111 (2008)
    [download]
  • Accurate forces in quantum Monte Carlo calculations with non-local pseudopotentials
    A. Badinski and R.J. Needs
    Phys. Rev. E 76, 036707 (2007).
    [download]
  • Dissociation energy of the water dimer from quantum Monte Carlo calculations
    I.G. Gurtubay and R.J. Needs
    J. Chem. Phys 127, 124306 (2007).
    [download]
  • Van der Waals interactions between thin metallic wires and layers
    N.D. Drummond and R.J. Needs
    Phys. Rev. Lett. 99, 166401 (2007).
    [download]
  • Energies of the first-row atoms from quantum Monte Carlo
    M.D. Brown, J.R. Trail, P. López Ríos and R.J. Needs
    J. Chem. Phys. 126, 224110 (2007).
    [download]
  • Fragmentation method combined with quantum Monte Carlo calculations
    R. Maezono, H. Watanabe, S. Tanaka, M.D. Towler, and R.J. Needs
    J. Phys. Soc. Jpn., 76 064301 (2007).
    [download]
  • Equation of state and Raman frequency of diamond from quantum Monte Carlo
    R. Maezono, A. Ma, M.D. Towler, and R.J. Needs
    Phys. Rev. Lett., 98, 025701 (2007).
    [download]
  • The Quantum Monte Carlo method
    M.D. Towler
    Phys. Stat. Solidi, 243, 2573 (2006).
    [PDF]
  • Quantum Monte Carlo calculations of the dissociation energy of the water dimer
    N.A. Benedek, I.K. Snook, M.D. Towler and R.J. Needs
    J. Chem. Phys., 125, 104302 (2006).
    [download]
  • Inhomogeneous backflow transformations in quantum Monte Carlo
    P. López Ríos, A. Ma, N.D. Drummond, M.D. Towler and R.J. Needs
    Phys. Rev. E, 74, 066701 (2006)
    [download]
  • Quantum Monte Carlo study of the Ne atom and the Ne+ ion
    N.D. Drummond, P. López Ríos, A. Ma, J.R. Trail, G. Spink, M.D. Towler and R.J. Needs
    J. Chem. Phys. 124, 224104 (2006).
    [download]
  • Quantum Monte Carlo, density functional theory, and pair-potential studies of solid neon
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 73, 024107 (2006)
    [ PDF]
  • Quantum Monte Carlo calculations of the disociation energies of three-electron hemibonded radical cationic dimers
    I.G. Gurtubay, N.D. Drummond, M.D. Towler and R.J. Needs
     J. Chem. Phys. 124, 024318 (2006).
    [download]
  • Variance minimization scheme for optimizing Jastrow factors
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 72, 085124 (2005)
    [download]
  • Electron emission from diamondoids : a diffusion quantum Monte Carlo study
    N.D. Drummond, A.J. Williamson, R.J. Needs and G. Galli
    Phys. Rev. Lett 95, 096801 (2005)
    [download]
  • Quantum Monte Carlo calculation of the structural properties and the B1-B2 phase transition of MgO
    D. Alfè, M. Alfredsson, J. Brodholt, M.J. Gillan, M.D. Towler and R.J. Needs
    Phys. Rev. B 72, 014114 (2005)
    [download]
  • Scheme for adding electron-nucleus cusps to Gaussian orbitals
    A.Ma, N.D. Drummond, M.D. Towler and R.J. Needs
    J. Chem. Phys. 122, 224322 (2005).
    [download]
  • All-electron diffusion quantum Monte Carlo calculations for the noble gas atoms He to Xe
    A. Ma, N.D. Drummond, M.D. Towler and R.J. Needs
    Phys. Rev. E, 71, 066704 (2005)
    [download]
  • Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 122, 174109 (2005).
    [download]
  • Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behaviour
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 122, 014112 (2005).
    [download]
  • Exciton and biexciton energies in bilayer systems
    M.Y.J. Tan, N.D. Drummond and R.J. Needs
    Phys. Rev. B 71, 033303 (2005).
    [download]
  • Diamond and betatin structures of Si studied with quantum Monte Carlo calculations
    D. Alfè, M.J. Gillan, M.D. Towler and R.J. Needs
    Phys. Rev. B, 70 214102 (2004).
    [download]
  • Interpretation of Hund's multiplicity rule for the carbon atom
    K. Hongo, R. Maezono, Y. Kawazoe, H. Yasuhara, M.D. Towler and R.J. Needs
    J. Chem. Phys., 121, 7144 (2004)
    [download]
  • Jastrow correlation factor for atoms, molecules, and solids
    N.D. Drummond, M.D. Towler and R.J. Needs
    Phys. Rev. B 70, 235119 (2004)
    [download]
  • Coulomb finite-size effects in quasi-2d systems
    B. Wood, W.M.C. Foulkes, M.D. Towler and N.D. Drummond
    J. Phys.: Cond. Mat. 16, 891 (2004)
    [PDF]
  • Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
    N.D. Drummond, Z. Radnai, J.R. Trail, M.D. Towler, and R.J. Needs
    Phys. Rev. B 69, 085116 (2004)
    [download]
  • Quantum Monte Carlo and the CASINO program : highly accurate total energy calculations for finite and periodic systems
    M.D. Towler
    Psi-k Newsletter "Scientific Highlight of the Month" December 2003
  • Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond
    R.Q. Hood, P.R.C. Kent, R.J. Needs, and P.R. Briddon
    Phys. Rev. Lett. 91, 076403 (2003)
    [download]
  • Stability and aromaticity of BiNi rings and fullerenes
    Jon M. Matxain, Jesus M. Ugalde, M.D. Towler and R.J. Needs
    J. Phys. Chem A 107, 10004 (2003)
    [PDF]
  • Quantum Monte Carlo studies of density functional theory
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Mathematics and Computers in Simulation 62, 463 (2003)
    [PDF]
  • Quantum Monte Carlo study of sodium
    Ryo Maezono, M.D. Towler, Y. Lee and R.J. Needs
    Phys. Rev. B 68, 165103 (2003)
    [download]
  • Unrestricted Hartree-Fock theory of Wigner crystals
    J.R. Trail, M.D. Towler and R.J. Needs
    Phys. Rev. B 68, 045107 (2003)
    [download] .
  • Core-polarization potentials for Si and Ti
    Y. Lee and R.J. Needs
    Phys. Rev. B 67, 035121 (2003)
    [download]
  • The diffusion quantum Monte Carlo method: designing trial wave functions for NiO
    R.J. Needs and M.D. Towler
    Int. J. Mod. Phys. B17 5425 (2003)
    download
  • Quantum Monte Carlo calculations for excited electronic states
    R.J. Needs, A.R. Porter and M.D. Towler
    Recent Advances in Quantum Monte Carlo Methods, II, eds. W.A. Lester, S.M. Rothstein and S. Tanaka, pp.143-155 (World Scientific, 2002).
  • The CASINO program : quantum Monte Carlo in molecular quantum chemistry and condensed matter physics
    M.D. Towler and R.J. Needs
    "Quantum Monte Carlo: Recent Advances and Common Problems in Condensed Matter and Field Theory" (ETS, Pisa, 2001).
  • Quantum Monte Carlo calculations for ground and excited states
    R.J. Needs, P.R.C. Kent, A.R. Porter, M.D. Towler and G. Rajagopal
    Int. J. Quant. Chem. 86, 218 (2001)
    [PDF]
  • Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Phys. Rev. Lett. 87, 036401 (2001).
    [download]
  • Excitons in small hydrogenated silicon clusters.
    A.R. Porter, M.D. Towler and R.J. Needs
    Phys. Rev. B 64, 035320 (2001).
    [download]
  • Electronic excited-state wave functions for quantum Monte Carlo: application to silane and methane
    A.R. Porter, O.K. Al-Mushadani, M.D. Towler and R.J. Needs
    J. Chem. Phys.114, 7795 (2001)
    [PDF]
  • The inhomogeneous RPA and many-electron trial functions
    R. Gaudoin, M. Nekovee, W.M.C. Foulkes, R.J. Needs and G. Rajagopal
    Phys. Rev. B 63, 115115 (2001)
    [PDF]
  • Quantum Monte Carlo simulations of solids (Review article)
    W.M.C. Foulkes, L. Mitás, R.J. Needs and G. Rajagopal
    Rev. Mod. Phys. 73, 33 (2001)
    [download]
  • Pseudopotentials for correlated electron calculations
    Y. Lee, M.D. Towler, P.R.C. Kent, R.J. Needs and G. Rajagopal
    Phys. Rev. B. 62, 13347 (2000)
    [download]
  • Carbon clusters near the crossover to fullerene stability
    P.R.C. Kent, M.D. Towler, R.J. Needs and G. Rajagopal
    Phys. Rev. B 62, 15394 (2000)
    [download]
  • Minimum principles and level splitting in quantum Monte Carlo excitation spectra: application to diamond
    M.D. Towler, R.Q. Hood and R.J. Needs
    Phys. Rev. B 62, 2330 (2000)
    [download]
  • Comment on "Quantum Monte Carlo study of the dipole moment of CO"
    K.C. Huang, R.J. Needs and G. Rajagopal
    J. Chem. Phys. 112, 4418 (2000)
    [download]
  • Calculations of silicon self-interstitial defects
    W.K. Leung, R.J. Needs, G. Rajagopal, S. Itoh and S. Ihara
    Phys. Rev. Lett. 83, 2351 (1999)
    [download]
  • Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies
    W.M.C. Foulkes, R.Q. Hood and R.J. Needs
    Phys. Rev. B 60, 4558 (1999)
    [download]
  • Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions
    P.R.C. Kent, R.J. Needs and G. Rajagopal
    Phys. Rev. B 59, 12344 (1999)
    [download]
  • Finite size errors in quantum many-body simulations of extended systems
    P.R.C. Kent, R.Q. Hood, A.J. Williamson, R.J. Needs, W.M.C. Foulkes and G. Rajagopal
    Phys. Rev. B 59, 1917 (1999)
    [download]
  • A quantum Monte Carlo approach to the adiabatic connection method
    M. Nekovee, W.M.C. Foulkes, A.J. Williamson, G. Rajagopal and R.J. Needs
    Advances in Quantum Chemistry, 343, 189 (1999)
    [PDF]
  • Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
    P.R.C. Kent, R.Q. Hood, M.D. Towler, R.J. Needs and G. Rajagopal
    Phys. Rev. B, 57, 15293 (1998)
    [download]
  • Quantum Monte Carlo simulations of real solids
    W.M.C. Foulkes, M. Nekovee, R.L. Gaudoin, M.L. Stedman, R.J. Needs, R.Q. Hood, G. Rajagopal, M.D. Towler, P.R.C. Kent, Y. Lee, W.-K. Leung, A.R. Porter and S.J. Breuer
    High Performance Computing, edited by R.J. Allan, M.F. Guest, A.D. Simpson, D.S. Henty, and D.A. Nicole (Plenum) 1998.
    [PDF]
  • Diffusion quantum Monte Carlo calculations of excitation energies in silicon
    A.J. Williamson, R.Q. Hood, R.J. Needs and G. Rajagopal
    Phys. Rev. B, 57, 12140 (1998)
    [download ]
  • Exchange and correlation in silicon
    R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal and R.J. Needs
    Phys. Rev. B 57, 8972 (1998)
    [download]
  • Elimination of Coulomb finite size effects in quantum many-body simulations
    A.J. Williamson, G. Rajagopal, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, Y. Wang and M.-Y. Chou
    Phys. Rev. B 55, R4851-R4854 (1997)
    [download ]
  • Quantum Monte Carlo investigation of exchange and correlation in silicon
    R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, R.J. Needs and W.M.C. Foulkes
    Phys. Rev. Lett. 78, 3350 (1997)
    [download]
  • Finite size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions
    L.M. Fraser, W.M.C. Foulkes, G. Rajagopal, R.J. Needs, S.D. Kenny and A.J. Williamson
    Phys. Rev. B 53, 1814 (1996)
    [download ]
  • Quantum Monte Carlo studies of electronic systems
    R.J. Needs, G. Rajagopal, A.J. Williamson, L.M. Fraser, S.D. Kenny, W.M.C. Foulkes, A.J. James and P. Maccallum
    Journal of Korean Physical Society 29, S116-S120 (1996)
    [PDF ]
  • Quantum Monte Carlo calculations of the energy of the relativistic homogeneous electron gas
    S.D. Kenny, G. Rajagopal, R.J. Needs, W.-K. Leung, M.J. Godfrey, A.J. Williamson and W.M.C. Foulkes
    Phys. Rev. Lett. 77, 1099-1103 (1996)
    [download ]
  • Optimized wave functions for quantum Monte Carlo studies of atoms and solids
    A.J. Williamson, S.D. Kenny, G. Rajagopal, A.J. James, R.J. Needs, L.M. Fraser, W.M.C. Foulkes and P. Maccallum
    Phys. Rev. B 53, 9640 (1996)
    [download]
  • Variational and diffusion quantum Monte Carlo calculations at non-zero wave vectors: theory and application to diamond-structure germanium
    G. Rajagopal, R.J. Needs, A.J. James, S.D. Kenny and W.M.C. Foulkes
    Phys. Rev. B 51, 10591 (1995)
    [download ]
  • Relativistic corrections to atomic energies from quantum Monte Carlo calculations
    S.D. Kenny, G. Rajagopal, and R.J. Needs
    Phys. Rev. A 51, 1898 (1995)
    [download]
  • Quantum Monte Carlo calculations for solids using special k-points methods
    G. Rajagopal, R.J. Needs, S.D. Kenny, W.M.C. Foulkes and A.J. James
    Phys. Rev. Lett. 73, 1959 (1994)
    [download]
  • An optimised Ewald method for long-ranged potentials
    G. Rajagopal and R.J. Needs
    J. Comput. Phys. 115, 399 (1994)
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