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
