M
Michele Parrinello
Researcher at Istituto Italiano di Tecnologia
Publications - 656
Citations - 113241
Michele Parrinello is an academic researcher from Istituto Italiano di Tecnologia. The author has contributed to research in topics: Metadynamics & Ab initio. The author has an hindex of 133, co-authored 637 publications receiving 94674 citations. Previous affiliations of Michele Parrinello include University of the Sciences & University of Milan.
Papers
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Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
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Canonical sampling through velocity rescaling
TL;DR: In this paper, the authors present a new molecular dynamics algorithm for sampling the canonical distribution, where the velocities of all the particles are rescaled by a properly chosen random factor.
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Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
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Escaping free-energy minima
TL;DR: A powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates is introduced.
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QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
Joost VandeVondele,Matthias Krack,Fawzi Mohamed,Michele Parrinello,Thomas Chassaing,Jürg Hutter +5 more
TL;DR: It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms.