Qumax:
a Quantum Monte Carlo Software


Features:
VMC
  • Simple VMC
    S. Fahy, S.G. Louisse and X. W. Wang, Phys. Rev. B 11(1) 1939, 1989

  • Multi Level Sampling
    M. Dewing, J. Chem. Phys. 113 5123, 2000

  • Langevin Sampling
    B.L. Hammond, W.A.  Lester Jr. , P.J. Reynolds
    Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, 1994

  • DFVMC
DMC
  • Importance Sampling DMC (not tested)
  • Umrigar 93 DMC (not tested)
    C. J. Umrigar, M. P. Nightingale and K. J. Runge, J. Chem. Phys. 99(4) 2865, 1993

  • Fixed Number of Walkers Alghoritm (cite Sorella)
TRIALFUNCTION
  • Slater Determinant
  • Different Two Body Jastrow Factors
  • Pairing Threebody Factor
    M. Casula, C. Attaccalite, S. Sorella. to be published on J. Chem. Phys

  • Pairing Determinant
    M. Casula, C. Attaccalite, S. Sorella. to be published on J. Chem. Phys

  • OneBody Factor
OPTIMIZATION
  • Stochastic Gradient Optimization
    A. Harju, B. Barbiellini, S. Silijamaki,R. M. Nieminen and G. Ortiz, Phys. Rev. Lett., 79 1173, 1997

  • Stochastic Reconfiguration Optimization
    M. Casula, C. Attaccalite, S. Sorella. to be published on J. Chem. Phys


  • Car-Parinello Optimization
    R. Car and M. Parinello, Phys. Rev. Lett. 55 2417, 1985
OTHER
  • Space-Warp Trasformation for Evaluating Forces
    C.J. Umrigar, Int. J. Quantum Chem. Symp 23 217, 1989

  • Differencial Space-Warp Trasformation
    R. Assaraf and M. Caffarel, J. of Chem. Phys. 119(20) 10536, 2003

  • Zero Variance Estimator for forces (work in progress)
    R. Assaraf and M. Caffarel, J. of Chem. Phys. 119(20) 10536, 2003

  • Periodic Boundary Conditions (work in progress)
    V. Natoli and D. M. Ceperley, J. of Computational Physics 117 171-178, 1995

  • Support for XMakeMol
  • Molecular Dynamics (work in progress)
  • Released on GPL license


 Copyright  2002-2003 Claudio Attaccalite. 
Best viewed with Mozilla 1.X 1024x768
physics resources,engeenering, mathematics,links,directory, books, thesis, scientific software,dottorato in fisica, fisica