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Inhomogeneous backflow transformations in quantum Monte Carlo calculations.

- P. López Ríos, A. Ma, N. Drummond, M. Towler, R. Needs
- Physics, Medicine
- Physical review. E, Statistical, nonlinear, and…
- 18 December 2006

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 Monte… Expand

129 2- PDF

Quantum Monte Carlo study of the Ne atom and the Ne+ ion.

- N. Drummond, P. López Ríos, +4 authors R. Needs
- Materials Science, Physics
- The Journal of chemical physics
- 12 June 2006

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. We… Expand

33 1- PDF

Scheme for adding electron-nucleus cusps to Gaussian orbitals.

- A. Ma, M. Towler, N. Drummond, R. Needs
- Physics, Medicine
- The Journal of chemical physics
- 16 June 2005

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-electron… Expand

61- PDF

All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe.

- A. Ma, N. Drummond, M. Towler, R. Needs
- Physics, Medicine
- Physical review. E, Statistical, nonlinear, and…
- 21 June 2005

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-Jastrow… Expand

51- PDF

Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo

- R. Maezono, N. Drummond, A. Ma, R. Needs
- Physics
- 29 October 2010

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-Jastrow… Expand

19- PDF

Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations.

- R. Maezono, A. Ma, M. Towler, R. Needs
- Materials Science, Medicine
- Physical review letters
- 8 January 2007

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 not… Expand

35

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 of… Expand

20

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 of… Expand

The equation of state of diamond from quantum Monte Carlo calculations

- R. Maezono, A. Ma, M. Towler, N. Drummond, R. Needs
- Physics
- 16 March 2006

Inhomogeneous backflow transformations in quantum Monte

- P. L. Ríos, A. Ma, N. Drummond, M. Towler
- 2006

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 Monte… Expand

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