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Quantum Chemistry

Linear-scaling quantum Monte Carlo calculations.

PubMed

Authors: Williamson AJ, Hood RQ, Grossman JC

Year

2001

Paper ID

13227

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

Citations

157

Abstract

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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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...

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References & Citation Signals

[1] DOI https://doi.org/10.1103/PhysRevLett.87.246406 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/11736525/

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