Book contents
- Frontmatter
- Contents
- Preface
- 1 Setting the stage: why ab initio molecular dynamics?
- Part I Basic techniques
- 2 Getting started: unifying MD and electronic structure
- 3 Implementation: using the plane wave basis set
- 4 Atoms with plane waves: accurate pseudopotentials
- Part II Advanced techniques
- Part III Applications
- Bibliography
- Index
2 - Getting started: unifying MD and electronic structure
Published online by Cambridge University Press: 28 January 2010
- Frontmatter
- Contents
- Preface
- 1 Setting the stage: why ab initio molecular dynamics?
- Part I Basic techniques
- 2 Getting started: unifying MD and electronic structure
- 3 Implementation: using the plane wave basis set
- 4 Atoms with plane waves: accurate pseudopotentials
- Part II Advanced techniques
- Part III Applications
- Bibliography
- Index
Summary
![Image of the first page of this content. For PDF version, please use the ‘Save PDF’ preceeding this image.'](https://static.cambridge.org/content/id/urn%3Acambridge.org%3Aid%3Abook%3A9780511609633/resource/name/firstPage-9780511609633c2_p11-84_CBO.jpg)
- Type
- Chapter
- Information
- Ab Initio Molecular DynamicsBasic Theory and Advanced Methods, pp. 11 - 84Publisher: Cambridge University PressPrint publication year: 2009