Tag: molecular crystals

Modelling in Solid State Chemistry

Thanks everyone for putting together the summer school on Ab initio Modelling in Solid State Chemistry. The school was a great success and I am happy to have contributed a lecture on “Van der Waals interactions in the DFT framework”

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Simplified Density Functional Approximations

Our review on Simplified DFT methods for consistent structures and energies of large systems has just been published: J. Phys.: Condens. Matter 2018, 30, 213001. Even though affordable many-body electronic structure methods emerge, we still see DFT as an irreplaceable

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Surprisingly affordable QMC

Our recent work on “surprisingly affordable” quantum Monte-Carlo for molecular crystals has been published: Proc. Natl. Acad. Sci. U.S.A, 2018, 115, 1724. PNAS Significance statement: “Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost

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Structure and cohesive energy of molecular crystals

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

A collaborative study with my colleagues from Turin University just appeared online at the Journal of Chemical Theory and Computation. In the article “Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals”

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Don’t rely on error compensation!

Density functional theory, double-zeta AO basis set, basis set superposition error, London dispersion energy, molecular complexes, molecular crystals

The ChemistryOpen review article on “Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources” has been highlighted by Computational Chemistry Highlights. The article describes the problems in utilizing

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