J
Jacopo Baima
Researcher at University of Paris
Publications - 32
Citations - 1892
Jacopo Baima is an academic researcher from University of Paris. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 14, co-authored 29 publications receiving 1275 citations. Previous affiliations of Jacopo Baima include Centre national de la recherche scientifique & ArcelorMittal.
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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.
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Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code.
TL;DR: The performance and capabilities of the massively parallel version of the Crystal17 package for first-principles calculations on solids are discussed and recent developments allowing for a further improvement of the code scalability are presented.
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The CRYSTAL code, 1976-2020 and beyond, a long story.
Roberto Dovesi,Fabien Pascale,Bartolomeo Civalleri,Klaus Doll,Nicholas M. Harrison,Ian Bush,Philippe D'Arco,Yves Noël,Michel Rérat,Philippe Carbonniere,Mauro Causà,Simone Salustro,Valentina Lacivita,Bernard Kirtman,Anna Maria Ferrari,Francesco Silvio Gentile,Jacopo Baima,Mauro Ferrero,Raffaella Demichelis,Marco De La Pierre +19 more
TL;DR: CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions) and can be used efficiently on high performance computing machines up to thousands of cores.
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Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer
TL;DR: In this article, single-walled zigzag beryllium oxide (BeO) nanotubes are simulated with an ab initio quantum chemical method, and the (n, 0) family is investigated in the range from n = 8 (32 atoms in the unit cell and tube radius R = 3.4 A) to 64 (256 atoms in cell and R = 27.1 A).
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Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles
TL;DR: In this article, the authors investigated the occurrence of magnetic and charge density wave instabilities in rhombohedral-stacked multilayer (three to eight layers) graphene by first principles calculations including exact exchange.