9,002 research outputs found
Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular
dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent
density functional theory, the electronic orbitals are evolved by a
Schroedinger-like equation, where the orbital time derivative is multiplied by
a parameter. This parameter controls the time scale of the fictitious
electronic motion and speeds up the calculations with respect to standard
Ehrenfest dynamics. In contrast to other methods, wave function orthogonality
needs not be imposed as it is automatically preserved, which is of paramount
relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Quantum ESPRESSO is an integrated suite of computer codes for
electronic-structure calculations and materials modeling, based on
density-functional theory, plane waves, and pseudopotentials (norm-conserving,
ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn
Source Package for Research in Electronic Structure, Simulation, and
Optimization". It is freely available to researchers around the world under the
terms of the GNU General Public License. Quantum ESPRESSO builds upon
newly-restructured electronic-structure codes that have been developed and
tested by some of the original authors of novel electronic-structure algorithms
and applied in the last twenty years by some of the leading materials modeling
groups worldwide. Innovation and efficiency are still its main focus, with
special attention paid to massively-parallel architectures, and a great effort
being devoted to user friendliness. Quantum ESPRESSO is evolving towards a
distribution of independent and inter-operable codes in the spirit of an
open-source project, where researchers active in the field of
electronic-structure calculations are encouraged to participate in the project
by contributing their own codes or by implementing their own ideas into
existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte
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