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Cited article:

The long road to calibrated prediction uncertainty in computational chemistry

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The Journal of Chemical Physics 156 (11) (2022)
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Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory

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The Journal of Chemical Physics 152 (16) (2020)
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Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

X. Blanc, E. Cancès and M.-S. Dupuy
Numerische Mathematik 144 (2) 271 (2020)
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Projector augmented-wave method: an analysis in a one-dimensional setting

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ESAIM: Mathematical Modelling and Numerical Analysis 54 (1) 25 (2020)
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Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data

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The Journal of Physical Chemistry C 123 (8) 4767 (2019)
https://doi.org/10.1021/acs.jpcc.8b10510

Discretization Error Cancellation in the Plane-Wave Approximation of Periodic Hamiltonians with Coulomb Singularities

Mi-Song Dupuy
Journal of Scientific Computing 80 (2) 859 (2019)
https://doi.org/10.1007/s10915-019-00959-6