Linear-scaling quantum Monte Carlo calculations.
نویسندگان
چکیده
A method is presented for using truncated, maximally localized Wannier functions to introduce sparsity into the Slater determinant part of the trial wave function in quantum Monte Carlo calculations. When combined with an efficient numerical evaluation of these localized orbitals, the dominant cost in the calculation, namely, the evaluation of the Slater determinant, scales linearly with system size. This technique is applied to accurate total energy calculation of hydrogenated silicon clusters and carbon fullerenes containing 20-1000 valence electrons.
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عنوان ژورنال:
- Physical review letters
دوره 87 24 شماره
صفحات -
تاریخ انتشار 2001