Loading...
book part or chapter
Time and length scales in ab initio molecular dynamics
A review; time and length scales accessible to ab initio mol. dynamics simulations are necessarily limited. This is the price one pays for an "in principle" unbiased description of chem. reactivity. We address the problem of times scales focusing on the detn. of the reaction path and mechanism of chem. reactions using advanced sampling techniques. Further in the discussion about the calcn. of thermochem. consts. both, time and length scale problems are covered. Finally, new techniques for extending system sizes with d. functional theory are presented.
Type
book part or chapter
Web of Science ID
WOS:000180546600015
Authors
Publication date
2002
Publisher
Published in
Bridging time scales : molecular simulations for the next decade
Publisher place
Berlin
Start page
413
End page
442
Series title/Series vol.
Lecture Notes in Physics; 605
EPFL units
Available on Infoscience
February 27, 2006
Use this identifier to reference this record