211 citations · 450 across the 14 of their papers we have counts for
15 papers
Performance of universal machine learning potentials in global optimization of inorganic crystal structures
Edan T. Marcial, Laxman Chaudhary, Olesya Gorbunova +1
Rapid development of universal machine learning potentials (uMLPs) and expansion of training data sets are reshaping the state of the art in atomistic simulation, highlighting the…
EPW-VASP interface for first-principles calculations of electron-phonon interactions
Danylo Radevych, Aidan Thorn, Manuel Engel +5
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph)…
Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors
Danylo Radevych, Tatsuya Shishidou, Michael Weinert +3
We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use i…
High- AgBC and CuBC superconductors accessible via topochemical reactions
Daviti Gochitashvili, Charlsey R. Tomassetti, Elena R. Margine +1
Hole-doping of covalent materials has long served as a blueprint for designing conventional high- superconductors, but thermodynamic constraints severely limit the space…
Improving structure search with hyperspatial optimization and TETRIS seeding
Daviti Gochitashvili, Maxwell Meyers, Cindy Wang +1
Advanced structure prediction methods developed over the past decades include an unorthodox strategy of allowing atoms to displace into extra dimensions. A recently implemented glo…
First-principles design of ambient-pressure MgBC and NaBC superconductors
Charlsey R. Tomassetti, Daviti Gochitashvili, Christopher Renskers +2
We employ ab initio modeling to investigate the possibility of attaining high-temperature conventional superconductivity in ambient-pressure materials based on the known MgBC$_…