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20042025
most citedA real-space grid implementation of the Projector Augmented Wave method

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cond-mat.mtrl-sci2005★ 208 cited

Bayesian Error Estimation in Density Functional Theory

J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen +3

We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves crea…