Alfredo Pasquarello
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
2009/06/30 by Paolo Giannozzi, P. Giannozzi, Stefano Baroni +68 · 475 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum and electron transport phenomena #Semiconductor materials and devices #cond-mat.mtrl-sci
- Atomic-level description of thermal fluctuations in inorganic lead halide perovskites
2021/10/05 by Oliviero Cannelli, Cannelli, Oliviero, Julia Wiktor +24 · 2 citations
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography #Thermal Expansion and Ionic Conductivity #cond-mat.mtrl-sci
- Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
2019/04/03 by Nicolas G. Hörmann, Hörmann, Nicolas G., Zhendong Guo +9 · 2 citations
Chemistry · Physics and Astronomy · #Electrostatics and Colloid Interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Scientific Research and Discoveries #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci
- Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case
2012/04/18 by Audrius Alkauskas, Alfredo Pasquarello · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
- Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels
2009/08/24 by Peter Broqvist, Audrius Alkauskas, Alfredo Pasquarello · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci