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  • 1
    Electronic Resource
    Electronic Resource
    Constraint dynamics for quantum Monte Carlo calculations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 44-47 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe how to apply classical constraint dynamics to problems in diffusion Monte Carlo. We apply the method to rigid and nonrigid water molecules with an internal rotational degree of freedom. The method is applicable to a wide variety of problems. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481771
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  • 2
    Electronic Resource
    Electronic Resource
    A path integral ground state method (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1366-1371 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ground state expectation values are obtained by using a path integral ground state Monte Carlo method. The method allows calculations of ground state expectation values without the extrapolations often used with Green's function and diffusion Monte Carlo methods. We compare our results with those of Green's function Monte Carlo by calculating some ground state properties of the van der Waals complex He2Cl2 as well as the infinite systems liquid and solid 4He. Advantages and disadvantages of the present method with respect to previous ones are discussed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481926
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  • 3
    Electronic Resource
    Electronic Resource
    Quadratic diffusion Monte Carlo and pure estimators for atoms (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5956-5962 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet nontrivial calculation of the binding energy of the Li atom that the method presented is effectively second-order in the time step. The fulfillment of the expected quadratic behavior relies on some basic requirements of the trial wave function used for importance sampling, in the context of the fixed-node approximation. Expectation values of radial operators are calculated by means of a pure estimation based on the forward walking methodology. It is shown that accurate results without extrapolation errors can be obtained with a pure algorithm, explicitely reported, that can be easily implemented in any previous diffusion Monte Carlo program. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1446847
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  • 4
    Electronic Resource
    Electronic Resource
    Variational calculation of some S-states of Coulomb three-body systems (2001)
    Springer
    The European physical journal 13 (2001), S. 201-206 
    Details
    ISSN: 1434-6079
    Keywords: PACS. 36.10.Dr Positronium, muonium, muonic atoms and molecules – 31.25.-v Electron correlation calculations for atoms and molecules – 31.15.Pf Variational techniques
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: A generalized Hylleraas-type basis set with three nonlinear parameters is proposed to study three-body systems interacting via coulomb forces within the framework of non-relativistic quantum mechanics. This basis set improves the rate of convergence with respect to previous ones, specially for non-symmetric systems and excited states of two electron atoms. Accurate binding energies and other properties for S-states of helium-like ions, muonic molecules and the positronium negative ion are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100530170267
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