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Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Erratum: "Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors" [J. Chem. Phys. 148, 241707 (2018)]

artículo científico publicado en 2019

Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]

artículo científico publicado en 2020

Models and corrections: Range separation for electronic interaction-Lessons from density functional theory

artículo científico publicado en 2020

New approaches to study excited states in density functional theory: general discussion

artículo científico publicado en 2020

New density-functional approximations and beyond: general discussion

scientific article published on 24 November 2020

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory

artículo científico publicado en 2020

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications

artículo científico publicado en 2020

Strong correlation in density functional theory: general discussion

artículo científico publicado en 2020

When does a functional correctly describe both the structure and the energy of the transition state?

artículo científico publicado en 2017

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