Linked Life Data

21361524

Source:http://linkedlifedata.com/resource/pubmed/id/21361524

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2011-3-2
pubmed:abstractText
The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasiharmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
134
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
084104
pubmed:meshHeading
pubmed:year
2011
pubmed:articleTitle
Accelerating the convergence of path integral dynamics with a generalized Langevin equation.
pubmed:affiliation
Computational Science, Department of Chemistry and Applied Biosciences, ETH Zu?rich, Lugano, Switzerland. michele.ceriotti@phys.chem.ethz.ch
pubmed:publicationType
Journal Article