7.7k citations · 10.3k across the 6 of their papers we have counts for
14 papers
Importance of intersite Hubbard interactions in -MnO: A first-principles DFT++ study
Ruchika Mahajan, Iurii Timrov, Nicola Marzari +1
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (-MnO) using conventional and extended Hubbard-corrected den…
Quantum ESPRESSO toward the exascale
Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves,…
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…
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong +2
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and phot…
Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses
Romain Géneaux, Iurii Timrov, Christopher J. Kaplan +3
In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured independently o…
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…