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We analyze the problem of eliminating finite-size errors from quantum Monte Carlo QMC energy data. We demonstrate that both i adding a recently proposed S. Chiesa et al., Phys. Rev. Lett. 97, 076404… (More)

- Richard J. Needs, Michael Towler, Neil D. Drummond, P López Ríos
- Journal of physics. Condensed matter : an…
- 2010

This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of… (More)

- Chris J. Pickard, Richard J. Needs
- Physical review letters
- 2006

High-pressure phases of silane SiH4 are predicted using first-principles electronic structure methods. We search for low-enthalpy structures by relaxing from randomly chosen initial configurations, a… (More)

- W.-K. Leung, Richard J. Needs, Gayathri Rajagopal, Sílvia Saiuli Miki Ihara
- 1999

We report a theoretical study of self-interstitial defects in silicon using local density approximation (LDA), PW91 generalized gradient approximation (GGA), and fixed-node diffusion quantum Monte… (More)

- Jian Sun, Dennis D. Klug, Chris J. Pickard, Richard J. Needs
- Physical review letters
- 2011

We use a combination of a searching method and first-principles electronic structure calculations to predict novel structures of carbon monoxide (CO) which are energetically more stable than the… (More)

D. Alfè,1,2 M. Alfredsson,1 J. Brodholt,1 M. J. Gillan,2 M. D. Towler,3 and R. J. Needs3 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom… (More)

- Kenneth Esler, R. E. Cohen, Burkhard Militzer, Jeongnim Kim, Richard J. Needs, Michael Towler
- Physical review letters
- 2010

We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high-pressure calibration based on the equation… (More)

- Neil D. Drummond, Richard J. Needs
- Physical review letters
- 2009

We use quantum Monte Carlo methods to calculate the zero-temperature phase diagram of the two-dimensional homogeneous electron gas. We find a transition from a paramagnetic fluid to an… (More)

- Randolph Q. Hood, P. R. C. Kent, Richard J. Needs, Patrick R. Briddon
- Physical review letters
- 2003

Fixed-node diffusion quantum Monte Carlo (DMC) calculations of the ground and excited state energetics of the neutral vacancy defect in diamond are reported. The multiplet structure of the defect is… (More)

We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, paircorrelation function, static structure factor, and momentum density of the ground state of the… (More)