From the 1 of 38 linked papers with an AI index.
29.3k citations · 46.4k across the 38 of their papers we have counts for
38 papers
Ternary oxides of - and -block metals for photocatalytic solar-to-hydrogen conversion
Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer +13
Oxides containing metals or metalloids from the {\it p}-block of the periodic table ({\it e.g.}, In, Sn, Sb, Pb, Bi) are of technological interest as transparent conductors and lig…
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
Iurii Timrov, Francesco Aquilante, Matteo Cococcioni +1
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as we…
HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site and inter-site ) in the framework of DFT+ an…
Ab initio electron-phonon interactions in correlated electron systems
Jin-Jian Zhou, Jinsoo Park, Iurii Timrov +4
Electron-phonon (-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulato…
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Yihuang Xiong, Quinn T. Campbell, Julian Fanghanel +25
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based…
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functiona…