Hirakawa, T;
Suzuki, T;
Bowler, DR;
Miyazaki, T;
(2017)
Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.
Journal of Physics: Condensed Matter
, 29
(40)
, Article 405901. 10.1088/1361-648X/aa810d.
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Abstract
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé–Hoover chain thermostat with the extended Lagrangian Born–Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.
| Type: | Article |
|---|---|
| Title: | Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-648X/aa810d |
| Publisher version: | http://doi.org/10.1088/1361-648X/aa810d |
| Language: | English |
| Additional information: | © 2017 IOP Publishing Ltd. This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, extended Lagrangian Born-Oppenheimer molecular dynamics, density matrix minimization method, linear scaling electronic structure calculations, canonical ensemble, MATRIX, SIMULATIONS, FORMULATION, PHASE |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1572275 |
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