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Polymorphic transitions in single crystals: A new molecular dynamics method
A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this… Expand
Canonical sampling through velocity rescaling.
- G. Bussi, D. Donadio, M. Parrinello
- Chemistry, Mathematics
- The Journal of chemical physics
- 3 January 2007
The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor.… Expand
Escaping free-energy minima
- A. Laio, M. Parrinello
- Physics, Medicine
- Proceedings of the National Academy of Sciences…
- 19 August 2002
We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the… Expand
Generalized neural-network representation of high-dimensional potential-energy surfaces.
We introduce a new kind of neural-network representation of DFT potential-energy surfaces that provides the energy and forces as a function of all atomic positions in systems of arbitrary size and is several orders of magnitude faster than DFT. Expand
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
- M. Bonomi, D. Branduardi, +8 authors M. Parrinello
- Computer Science, Physics
- Comput. Phys. Commun.
- 5 February 2009
We present a program aimed at free-energy calculations in molecular systems. Expand
Crystal structure and pair potentials: A molecular-dynamics study
With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different… Expand
Well-tempered metadynamics: a smoothly converging and tunable free-energy method.
- A. Barducci, G. Bussi, M. Parrinello
- Physics, Materials Science
- Physical review letters
- 18 January 2008
We present a method for determining the free-energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics… Expand
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
- J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter
- Mathematics, Computer Science
- Comput. Phys. Commun.
- 15 April 2005
We present the Gaussian and plane waves (GPW) method and its implementation in Quickstep which is part of the freely available program package CP2K. Expand
The nature of the hydrated excess proton in water
Explanations for the anomalously high mobility of protons in liquid water began with Grotthuss's idea, of ‘structural diffusion’ nearly two centuries ago. Subsequent explanations have refined this… Expand
Superionic and metallic states of water and ammonia at giant planet conditions.
- C. Cavazzoni, G. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, M. Parrinello
- Chemistry, Medicine
The phase diagrams of water and ammonia were determined by constant pressure ab initio molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 to 7000 kelvin) of… Expand