O'Reilly logo

Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

Stay ahead with the world's most comprehensive technology and business learning platform.

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, tutorials, and more.

Start Free Trial

No credit card required

4

Atoms with plane waves: accurate pseudopotentials

The replacement of chemically inactive electrons by pseudopotentials is a common method used in many kinds of electronic structure calculations. Different fields (LCAO methods, plane wave-based methods, quantum Monte Carlo methods) have developed their own flavor of such potentials. According to the general theme of this book, the focus here is on the pseudopotentials used in plane wave calculations. The norm-conserving pseudopotential approach developed in the framework of plane wave calculations provides an effective and reliable means for performing calculations on complex molecular, liquid, and solid-state systems. In this approach only the chemically active valence electrons are dealt with ...

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, interactive tutorials, and more.

Start Free Trial

No credit card required