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Roberto Dovesi
Researcher at University of Turin
Publications - 363
Citations - 20379
Roberto Dovesi 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 68, co-authored 352 publications receiving 18428 citations. Previous affiliations of Roberto Dovesi include Universidad Autónoma del Estado de Morelos & Nancy-Université.
Papers
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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.
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The Calculation of the Vibrational Frequencies of Crystalline Compounds and Its Implementation in the CRYSTAL Code
Fabien Pascale,Claudio M. Zicovich-Wilson,F. López Gejo,Bartolomeo Civalleri,Roberto Orlando,Roberto Dovesi +5 more
TL;DR: The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case study and to the specific implementation in the CRYSTAL code.
Book
Hartree Fock Ab Initio Treatment of Crystalline Systems
TL;DR: In this article, the Coulomb series and the Madelung problem are used for the ab initio treatment of crystalline systems, and the results are shown to be equivalent to the results presented in this paper.