Publication

Abinitio Molecular-Dynamics for D-Electron Systems - Liquid Copper at 1500-K

Alfredo Pasquarello
1992
Journal Articles

Abstract

We show that an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron states. We use a novel real-space double-grid technique to deal efficiently with the localized augmentation functions in the core region. We apply our scheme in a full molecular-dynamics simulation of liquid copper at a temperature of 1500 K and find structural and dynamical properties that are in excellent agreement with experimental data.

Official source

https://infoscience.epfl.ch/entities/publication/dd5b8742-61a7-4eda-96fa-1209e536b638

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Alfredo Pasquarello
1992
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/dd5b8742-61a7-4eda-96fa-1209e536b638

About this result

Related concepts (32)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Dynamical system

In mathematics, a dynamical system is a system in which a function describes the time dependence of a point in an ambient space, such as in a parametric curve. Examples include the mathematical models that describe the swinging of a clock pendulum, the flow of water in a pipe, the random motion of particles in the air, and the number of fish each springtime in a lake. The most general definition unifies several concepts in mathematics such as ordinary differential equations and ergodic theory by allowing different choices of the space and how time is measured.

Atomic orbital

In atomic theory and quantum mechanics, an atomic orbital (ˈɔːrbɪtəl) is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital.

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