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Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
Oleksandr Motornyi, Nathalie Vast, Iurii Timrov +3
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos…
turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Iurii Timrov, Nathalie Vast, Ralph Gebauer +1
We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and in…
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…
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI two-dimensional magnets
Pietro Delugas, Oscar Baseggio, Iurii Timrov +2
Recent neutron-diffraction experiments in honeycomb CrI quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence o…
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…