80 research outputs found
Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
A dynamical formulation of the dimer method for the determination of
transition states is presented. The method is suited for ab-initio molecular
dynamics using the fictitious Lagrangian formulation. The method has been
applied to the con-rotatory ring opening of chloro-cyclo-butadiene, an example,
where the application of the drag method is problematic.Comment: The final modified version will be published in JCP. After it is
published, it will be found at http://jcp.aip.org
Structural and Electronic Properties of the Interface between the High-k oxide LaAlO3 and Si(001)
The structural and electronic properties of the LaAlO3/Si(001) interface are
determined using state-of-the-art electronic structure calculations. The atomic
structure differs from previous proposals, but is reminiscent of La adsorption
structures on silicon. A phase diagram of the interface stability is calculated
as a function of oxygen and Al chemical potentials. We find that an
electronically saturated interface is obtained only if dopant atoms segregate
to the interface. These findings raise serious doubts whether LaAlO3 can be
used as an epitaxial gate dielectric.Comment: 4 pages, 5 figure
Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method
The main goal of electronic structure methods is to solve the Schroedinger
equation for the electrons in a molecule or solid, to evaluate the resulting
total energies, forces, response functions and other quantities of interest. In
this paper we describe the basic ideas behind the main electronic structure
methods such as the pseudopotential and the augmented wave methods and provide
selected pointers to contributions that are relevant for a beginner. We give
particular emphasis to the Projector Augmented Wave (PAW) method developed by
one of us, an electronic structure method for ab-initio molecular dynamics with
full wavefunctions. We feel that it allows best to show the common conceptional
basis of the most widespread electronic structure methods in materials science.Comment: to appear in: Handbook of Materials Modeling; Volume 1: Methods and
Models, Sidney Yip (Ed.); Kluwer Academic Publisher
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