Skip to main content Accessibility help
×
Hostname: page-component-77c89778f8-sh8wx Total loading time: 0 Render date: 2024-07-20T05:25:05.470Z Has data issue: false hasContentIssue false

4 - Atoms with plane waves: accurate pseudopotentials

Published online by Cambridge University Press:  28 January 2010

Dominik Marx
Affiliation:
Ruhr-Universität, Bochum, Germany
Jürg Hutter
Affiliation:
Universität Zürich
Get access

Summary

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 explicitely. The inert core electrons are eliminated within the frozen-core approximation, being considered together with the nuclei as rigid non-polarizable ion cores. All electrostatic and quantum-mechanical interactions of the valence electrons with the cores, such as the nuclear Coulomb attraction screened by the core electrons, Pauli repulsion, and exchange and correlation between core and valence electrons, are accounted for by angular momentum-dependent pseudopotentials. These should reproduce the true potential and valence orbitals outside a chosen core region but remain much weaker and smoother inside. The valence electrons are then described by smooth pseudo orbitals which play the same role as the true orbitals, but avoid the nodal structure near the nuclei that keeps the core and valence states orthogonal in an all-electron framework. The Pauli repulsion largely cancels the attractive parts of the true potential in the core region, and is built into the therefore rather weak pseudopotential.

Type
Chapter
Information
Ab Initio Molecular Dynamics
Basic Theory and Advanced Methods
, pp. 136 - 174
Publisher: Cambridge University Press
Print publication year: 2009

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Save book to Kindle

To save this book to your Kindle, first ensure coreplatform@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about saving to your Kindle.

Note you can select to save to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be saved to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

Available formats
×

Save book to Dropbox

To save content items to your account, please confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your account. Find out more about saving content to Dropbox.

Available formats
×

Save book to Google Drive

To save content items to your account, please confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your account. Find out more about saving content to Google Drive.

Available formats
×