Publication

Ab initio molecular dynamics: application to liquid copper

Alfredo Pasquarello
1993
Journal Articles

Abstract

An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described that uses Vanderbilt's ultrasoft pseudopotentials, which yield generalized Kohn-Sham equations containing overlap operators. These pseudopotentials have recently made it possible to apply the CP method to systems containing first-row elements and transition metals. A simulation of liquid copper is given as an example. Other recent developments related to ab initio molecular dynamics are also discussed. Â© 1993.

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https://infoscience.epfl.ch/entities/publication/d0d9f8ef-a4fc-4872-bc72-3ca13d27998d

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Alfredo Pasquarello
1993
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/d0d9f8ef-a4fc-4872-bc72-3ca13d27998d

About this result

Related concepts (14)

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.

Transition metal

In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.

Post-transition metal

The metallic elements in the periodic table located between the transition metals to their left and the chemically weak nonmetallic metalloids to their right have received many names in the literature, such as post-transition metals, poor metals, other metals, p-block metals and chemically weak metals. The most common name, post-transition metals, is generally used in this article. Physically, these metals are soft (or brittle), have poor mechanical strength, and usually have melting points lower than those of the transition metals.

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Ab initio molecular dynamics: application to liquid copper

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