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Inhomogeneous backflow transformations in quantum Monte Carlo calculations.
An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum MonteExpand
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Quantum Monte Carlo study of the Ne atom and the Ne+ ion.
We report all-electron and pseudopotential calculations of the ground-state energies of the neutral Ne atom and the Ne(+) ion using the variational and diffusion quantum Monte Carlo (DMC) methods. WeExpand
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Scheme for adding electron-nucleus cusps to Gaussian orbitals.
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electronExpand
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All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe.
We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-JastrowExpand
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Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo
We have studied the diamond to β-tin phase transition in Si using diffusion quantum Monte Carlo (DMC) methods. Slater-Jastrow-backflow trial wave functions give lower DMC energies than Slater-JastrowExpand
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Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations.
We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the equation of state and Raman frequency of diamond. The pressure derivative of the bulk modulus, which has notExpand
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Melting of polymer single crystals studied by dynamic Monte Carlo simulations
  • Y. Ren, A. Ma, +4 authors W. Hu
  • Materials Science, Medicine
  • The European physical journal. E, Soft matter
  • 19 October 2010
We report dynamic Monte Carlo simulations of lattice polymers melting from a metastable chain-folded lamellar single crystal. The single crystal was raised and then melted in an ultrathin film ofExpand
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Dynamics of a cascade three-level atom irradiated by two-light field
The eigenfuctions and eigenvalues of a cascade three-level atcm irradiated by two light fields are derived. The formulae for evolution of the atom are obtained. The changes of the populations ofExpand
Inhomogeneous backflow transformations in quantum Monte
An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum MonteExpand
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