# Higher-order symplectic Born-Oppenheimer molecular dynamics

## Abstract

The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics (TR-BOMD) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born-Oppenheimer potential energy surface. Different symplectic integrators up to the 6th order have been adapted and optimized to TR-BOMD in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements.

- Authors:

- Los Alamos National Laboratory
- RIT

- Publication Date:

- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 956422

- Report Number(s):
- LA-UR-09-00912; LA-UR-09-912

TRN: US1004058

- DOE Contract Number:
- AC52-06NA25396

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Chem Physics

- Additional Journal Information:
- Journal Name: Journal of Chem Physics

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 74; ACCURACY; DEGREES OF FREEDOM; LAGRANGIAN FUNCTION; POTENTIAL ENERGY; BORN-OPPENHEIMER APPROXIMATION; MOLECULAR DYNAMICS METHOD

### Citation Formats

```
Niklasson, Anders, Bock, Nicolas, Challacombe, Matt, Odell, Anders, Delin, Anna, and Johansson, Borje.
```*Higher-order symplectic Born-Oppenheimer molecular dynamics*. United States: N. p., 2009.
Web.

```
Niklasson, Anders, Bock, Nicolas, Challacombe, Matt, Odell, Anders, Delin, Anna, & Johansson, Borje.
```*Higher-order symplectic Born-Oppenheimer molecular dynamics*. United States.

```
Niklasson, Anders, Bock, Nicolas, Challacombe, Matt, Odell, Anders, Delin, Anna, and Johansson, Borje. Thu .
"Higher-order symplectic Born-Oppenheimer molecular dynamics". United States. https://www.osti.gov/servlets/purl/956422.
```

```
@article{osti_956422,
```

title = {Higher-order symplectic Born-Oppenheimer molecular dynamics},

author = {Niklasson, Anders and Bock, Nicolas and Challacombe, Matt and Odell, Anders and Delin, Anna and Johansson, Borje},

abstractNote = {The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics (TR-BOMD) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born-Oppenheimer potential energy surface. Different symplectic integrators up to the 6th order have been adapted and optimized to TR-BOMD in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements.},

doi = {},

journal = {Journal of Chem Physics},

number = ,

volume = ,

place = {United States},

year = {2009},

month = {1}

}

Other availability

Save to My Library

You must Sign In or Create an Account in order to save documents to your library.