Pickard, Chris J.

Reproducibility in density functional theory calculations of solids

Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science

Advanced Chemical Physics StudiesMachine Learning in Materials Science

Cited by 1,649

Ab initio random structure searching

Pickard, C. J., & Needs, R. J. (2011) · Journal of Physics: Condensed Matter

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 1,302

Structures and stability of calcium and magnesium carbonates at mantle pressures

Pickard, C. J., & Needs, R. J. (2015) · Physical Review B

High-pressure geophysics and materialsBoron and Carbon Nanomaterials Research

Cited by 94

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · Nature Reviews Physics

Advanced Chemical Physics StudiesMachine Learning in Materials Science

Cited by 89

Generalized convex hull construction for materials discovery

Anelli, A., Engel, E. A., Pickard, C. J., & Ceriotti, M. (2018) · Physical Review Materials

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 48