Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks

  title={Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks},
  author={Andreas Savin and Pascal Pernot},
  journal={Zeitschrift f{\"u}r anorganische und allgemeine Chemie},
  • A. Savin, P. Pernot
  • Published 1 April 2020
  • Computer Science
  • Zeitschrift für anorganische und allgemeine Chemie
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on numbers such as mean absolute errors. We argue, using as an example band gaps calculated with density functional approximations, that a more careful study of the benchmark data is needed, stressing that the user's requirements play a role in the choice of an… 

Figures from this paper

The transferability limits of static benchmarks.
This communication elaborate on the shortcomings of this traditional way of static benchmarking by exploiting statistical analyses using one of the largest quantum chemical benchmark sets available and demonstrates the uncertainty of error estimates in the light of the choice of reference data selected for a benchmark study.
Should We Gain Confidence from the Similarity of Results between Methods?
Depending on the levels of bias and correlation of the datasets, it was found that similarity may provide a null-to-marginal improvement in reliability and was mostly effective in eliminating large errors.


Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications.
Two indicators based on robust statistics to address the uncertainty of ranking in computational chemistry benchmarks: Pinv, the inversion probability between two values of a statistic, and Pr, the ranking probability matrix are applied to nine data sets extracted from the recent benchmarking literature.
Influence of the exchange screening parameter on the performance of screened hybrid functionals.
This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional and recommends a new version of HSE with the screened parameter omega=0.11 bohr(-1) for further use.
Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids
The comparison of experimental and theoretical band gaps shows that the modified Becke–Johnson is at the moment the best available density functional, closely followed by the Heyd–Scuseria–Ernzerhof screened hybrid from 2006 and the high-local-exchange generalized-gradient approximation.
Hybrid functionals based on a screened Coulomb potential
Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is
A Simplification of the Hartree-Fock Method
It is shown that the Hartree-Fock equations can be regarded as ordinary Schr\"odinger equations for the motion of electrons, each electron moving in a slightly different potential field, which is