Ab initio electrical conductance of a molecular wire

Ab Initio Electrical Conductance of a Molecular Wire

A method is developed for computing the direct current and alternating current conductance of molecular wires at small bias. The basic ingredients are: linear response theory, time-dependent density functional theory, imaginary potentials, and a jellium model for the metallic leads. The theory is capable of incorporating the effect of realistic charge distributions in the system and electron–el...

Ab-Initio Molecular Dynamics

Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...

Ab initio molecular dynamics.

In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...

The influence of surface roughness on electrical conductance of thin Cu films: An ab initio study

First-principles calculations show that atomic-scale surface roughness dramatically affects the electrical conductivity of thin films. Atomic clusters, 1–3 atoms high, deposited on the flat Cu 001 surface of an 11 monolayer thick film lead to a 30−40% reduction of its conductance. This is attributed to the destruction of isotropic Fermi surface sheets. We provide a simple parametrized formula, ...

Ab initio molecular orbital theory