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arXiv:1010.5560cond-mat.other

Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

Sandro Sorella, Luca Capriotti

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Abstract

We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformation in differential form, and compute all the 3M force components of a system with M atoms with a computational effort comparable with the one to obtain the total energy. Few examples illustrating the method for an electronic system containing several water molecules are presented. With the present technique, the calculation of finite-temperature thermodynamic properties of materials with quantum Monte Carlo will be feasible in the near future.

arXiv comments
32 pages, 4 figure, to appear in The Journal of Chemical Physics
Journal reference
DOI
doi:10.1063/1.3516208
Subjects
cond-mat.otherOther Condensed Matter physics.chem-phChemical Physics physics.comp-phComputational Physics

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