most citedFirst-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system

93 citations

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cond-mat.mtrl-sci2008★ 332 cited

Understanding adsorption of hydrogen atoms on graphene

Simone Casolo, Ole Martin Lovvik, Rocco Martinazzo +1

Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic densit…

cond-mat.mtrl-sci2007★ 83 cited

First-Principles Semiclassical Initial Value Representation Molecular Dynamics

Michele Ceotto, Sule Atahan, Sangwoo Shim +2

A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the fu…

cond-mat.mtrl-sci2003★ 93 cited

First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system

P. Giannozzi, F. De Angelis, R. Car

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition…