Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

to appear in: Handbook of Materials Modeling; Volume 1: Methods and Models, Sidney Yip (Ed.); Kluwer Academic Publishers

Scientific paper

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.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-222095

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.