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Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data.
TLDR
It is shown that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule, and the van der Waals radii and the damping function in the C6R(-6) correction method for density-functional theory calculations.
Accurate and efficient method for many-body van der Waals interactions.
TLDR
It is shown that the screening and the many-body vdW energy play a significant role even for rather small molecules, becoming crucial for an accurate treatment of conformational energies for biomolecules and binding of molecular crystals.
Composition, structure, and stability of RuO2(110) as a function of oxygen pressure
Using density-functional theory we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO 2 ( 110) surface in thermodynamic equilibrium with an oxygen-rich environment. The
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems.
TLDR
It is shown that the inclusion of the many-body collective response of the substrate electrons inside the inorganic bulk enables us to reliably predict the HIOS geometries and energies.
Random-phase approximation and its applications in computational chemistry and materials science
TLDR
The random-phase approximation as an approach for computing the electronic correlation energy and its applications to realistic systems are reviewed and the implications of RPA for computational chemistry and materials science are discussed.
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
TLDR
The sure independence screening and sparsifying operator (SISSO) tackles immense and correlated features spaces, and converges to the optimal solution from a combination of features relevant to the materials' property of interest.
New tolerance factor to predict the stability of perovskite oxides and halides
TLDR
An accurate, physically interpretable, and one-dimensional tolerance factor, τ, is developed that correctly predicts 92% of compounds as perovskite or nonperovskites for an experimental dataset of 576 ABX3 materials using a novel data analytics approach based on SISSO.
Reproducibility in density functional theory calculations of solids
TLDR
A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
Big data of materials science: critical role of the descriptor.
TLDR
A trustful prediction of new promising materials, identification of anomalies, and scientific advancement are doubtful when the scientific connection between the descriptor and the actuating mechanisms is unclear.
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