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cond-mat.mtrl-sci2017★ 24 cited
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
Jaron T. Krogel, Paul R. C. Kent
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo (DMC) to increasingly heavy elements. Although generally assumed to be sma…
cond-mat.mtrl-sci2009★ 22 cited
A Fast and Efficient Algorithm for Slater Determinant Updates in Quantum Monte Carlo Simulations
Phani K. V. V. Nukala, P. R. C. Kent
We present an efficient low-rank updating algorithm for updating the trial wavefunctions used in Quantum Monte Carlo (QMC) simulations. The algorithm is based on low-rank updating…