R
Roberto Orlando
Researcher at University of Turin
Publications - 95
Citations - 7209
Roberto Orlando is an academic researcher from University of Turin. The author has contributed to research in topics: Ab initio & Hartree–Fock method. The author has an hindex of 39, co-authored 94 publications receiving 6296 citations. Previous affiliations of Roberto Orlando include Royal Institution & Autonomous University of Barcelona.
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Journal ArticleDOI
CRYSTAL14: A program for the ab initio investigation of crystalline solids
Roberto Dovesi,Roberto Orlando,Alessandro Erba,Claudio M. Zicovich-Wilson,Bartolomeo Civalleri,Silvia Casassa,Lorenzo Maschio,Matteo Ferrabone,Marco De La Pierre,Philippe D'Arco,Philippe D'Arco,Yves Noël,Yves Noël,Mauro Causà,Michel Rérat,Bernard Kirtman +15 more
TL;DR: Crystal14 as discussed by the authors is an ab initio code that uses a Gaussian-type basis set: both pseudopotential and all-electron strategies are permitted; the latter is not much more expensive than the former up to the first second transition metal rows of the periodic table.
Journal ArticleDOI
Quantum-mechanical condensed matter simulations with CRYSTAL
Roberto Dovesi,Alessandro Erba,Roberto Orlando,Claudio M. Zicovich-Wilson,Bartolomeo Civalleri,Lorenzo Maschio,Michel Rérat,Silvia Casassa,Jacopo Baima,Simone Salustro,Bernard Kirtman +10 more
TL;DR: The Crystal program as discussed by the authors adopts atom-centered Gaussian-type functions as a basis set, which makes it possible to perform all-electron as well as pseudopotential calculations.
Journal ArticleDOI
CRYSTAL : a computational tool for the ab initio study of the electronic properties of crystals
Roberto Dovesi,Roberto Orlando,Bartolomeo Civalleri,Carla Roetti,V. R. Saunders,Claudio M. Zicovich-Wilson +5 more
TL;DR: The CRYSTAL program as discussed by the authors computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock, Density Functional and various hybrid approximations.
Book ChapterDOI
The Performance of Hybrid Density Functionals in Solid State Chemistry
Furio Corà,Maria Alfredsson,Giuseppe Mallia,Derek S. Middlemiss,W. C. Mackrodt,Roberto Dovesi,Roberto Orlando +6 more
TL;DR: In this article, the performance of hybrid (HF-DFT) exchange functionals within Density Functional Theory was examined, and an extensive set of new results presented on transition metal compounds.
Journal ArticleDOI
Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects
TL;DR: Point symmetry, being so important in determining crystal properties, also reduces dramatically the computational cost both of the preliminary SCF step and the CPHF calculation, so that the dielectric tensor for large unit cell systems such as pyrope can be computed within 2 CPU hours on a single processor PC.