7.7k citations · 10.8k across the 16 of their papers we have counts for
14 papers
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…
Fast Molecular Compression by a Hyperthermal Collision Gives Bond-Selective Mechanochemistry
Lukas Krumbein, Kelvin Anggara, Martina Stella +11
Using electrospray ion beam deposition, we collide the complex molecule Reichardt's Dye (C41H30NO+) at low, hyperthermal translational energy (2-50 eV) with a Cu(100) surface and i…
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Andrea Floris, Iurii Timrov, Burak Himmetoglu +3
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+ ground state. The implementation includes u…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Thermoelasticity of Fe2+-bearing bridgmanite
Gaurav Shukla, Zhongqing Wu, Han Hsu +3
We present LDA+U calculations of high temperature elastic properties of bridgmanite with composition (MgFe)SiO for . Results of elastic mo…
Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli +1
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most…