Stefano de Gironcoli
- 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 · 381 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum and electron transport phenomena #Semiconductor materials and devices #cond-mat.mtrl-sci
- Quantum ESPRESSO toward the exascale
2020/04/17 by Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12 · 86 citations
Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum many-body systems #Quantum-Dot Cellular Automata
- Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
2013/07/26 by Burak Himmetoḡlu, Burak Himmetoglu, Andrea Floris +2 · 49 citations
Chemical Engineering · Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Inorganic Fluorides and Related Compounds #cond-mat.mtrl-sci #cond-mat.str-el
- Origins of low- and high-pressure discontinuities of Tc in niobium
2005/04/04 by Malgorzata Wierzbowska, Małgorzata Wierzbowska, Stefano de Gironcoli +4 · 2 citations
Physics and Astronomy · #Astrophysics and Cosmic Phenomena #FOS: Physical sciences #Gamma-ray bursts and supernovae #Materials Science (cond-mat.mtrl-sci) #Neutrino Physics Research #Superconductivity (cond-mat.supr-con) #cond-mat.mtrl-sci #cond-mat.supr-con
- Ab initiocalculation of the thermal properties of Cu: Performance of the LDA and GGA
2001/09/03 by Shobhana Narasimhan, Stefano de Gironcoli · 1 citation
Earth and Planetary Sciences · Engineering · Materials Science · Physics and Astronomy · #High-pressure geophysics and materials #Thermal Expansion and Ionic Conductivity #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.mtrl-sci
- Interplay between bonding and magnetism in the binding of NO to Rh clusters
2007/09/27 by Prasenjit Ghosh, Raghani Pushpa, Stefano de Gironcoli +1 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalytic Processes in Materials Science #Magnetic and transport properties of perovskites and related materials #cond-mat.mtrl-sci #cond-mat.other
- The CECAM electronic structure library and the modular software development paradigm.
2020/07/14 by Micael J. T. Oliveira, Nick Papior, Oliveira, Micael JT +71 · 1 citation
Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Parallel Computing and Optimization Techniques #Semiconductor materials and devices
- LATTE: an atomic environment descriptor based on Cartesian tensor contractions
2024/05/13 by Franco Pellegrini, Stefano de Gironcoli, Pellegrini, Franco +3 · 1 citation
Computer Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci) #Parallel Computing and Optimization Techniques