 |
 |
Journal articles
Quantum thermal bath for molecular dynamics simulation
Abstract : Molecular dynamics (MD) is a numerical simulation technique based on classical mechanics. It has been taken for granted that its use is limited to a large temperature regime where classical statistics is valid. To overcome this limitation, the authors introduce in a universal way a quantum thermal bath that accounts for quantum statistics while using standard MD. The efficiency of the new technique is illustrated by reproducing several experimental data at low temperatures in a regime where quantum statistical effects cannot be neglected.
Cited literature [16 references]
https://hal-iogs.archives-ouvertes.fr/hal-00574370
Contributor : Henri Benisty <>
Submitted on : Tuesday, December 15, 2015 - 1:59:12 PM
Last modification on : Wednesday, September 16, 2020 - 5:45:31 PM
Long-term archiving on: : Wednesday, March 16, 2016 - 1:20:48 PM
Contributor : Henri Benisty <>
Submitted on : Tuesday, December 15, 2015 - 1:59:12 PM
Last modification on : Wednesday, September 16, 2020 - 5:45:31 PM
Long-term archiving on: : Wednesday, March 16, 2016 - 1:20:48 PM
File
00574370.pdf
Publisher files allowed on an open archive