A Badinski et al 2010 J. Phys.: Condens. Matter 22 074202 doi:10.1088/0953-8984/22/7/074202
Methods for calculating forces within quantum Monte Carlo simulations
A Badinski1, P D Haynes1,2, J R Trail1,3 and R J Needs1
Show affiliationsAtomic force calculations within the variational and diffusion quantum Monte Carlo methods are described. The advantages of calculating diffusion quantum Monte Carlo forces with the 'pure' rather than the 'mixed' probability distribution are discussed. An accurate and practical method for calculating forces using the pure distribution is presented and tested for the SiH molecule. The statistics of force estimators are explored and violations of the central limit theorem are found in some cases.
- PACS
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02.70.Uu Applications of Monte Carlo methods
02.70.Ss Quantum Monte Carlo methods
31.15.-p Calculations and mathematical techniques in atomic and molecular physics
- Subjects
- Dates
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Issue 7 (24 February 2010)
Received 22 May 2009, in final form 16 July 2009
Published 3 February 2010
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Methods for calculating forces within quantum Monte Carlo simulations
A Badinski et al 2010 J. Phys.: Condens. Matter 22 074202
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