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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 thisExpand
Canonical sampling through velocity rescaling.
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 theExpand
Generalized neural-network representation of high-dimensional potential-energy surfaces.
TLDR
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
TLDR
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 differentExpand
Well-tempered metadynamics: a smoothly converging and tunable free-energy method.
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 metadynamicsExpand
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
TLDR
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 thisExpand
Superionic and metallic states of water and ammonia at giant planet conditions.
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) ofExpand
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