Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids

[img]PDF - Authorized users only
Language: English
55Kb
Title:Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids
Creators:
Müller, Markus G.
Huber, Hanspeter
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 12, pp. 2292-2296
Uncontrolled Keywords:Molecular dynamics, Cluster method, Liquid state, NMR chemical shielding, Linear scaling, DQCC, Pair-additivity

Abstract

It is shown for liquid water that the contributions of the solvent molecules to the NMR chemical shielding of a proton in the solute molecule is approximately pair-additive. This leads to linear scaling in the computational effort with cluster size if the cluster method is applied. Alternatively, a pair chemical shielding surface, in analogy to the pair potential surface, can be calculated in advance of the simulation. Its analytical fit can be coded into the simulation program to be easily evaluated any time during the simulation, <i>e.g.</i> to get time correlation functions. As water is an extreme case, it is assumed that for other systems an even better additivity might be found. <p>

Title:Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids
Creators:
Müller, Markus G.
Huber, Hanspeter
Uncontrolled Keywords:Molecular dynamics, Cluster method, Liquid state, NMR chemical shielding, Linear scaling, DQCC, Pair-additivity
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:12
Page Range:pp. 2292-2296
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20032292UNSPECIFIED
ID Code:2184
Item Type:Article
Deposited On:06 Feb 2009 17:16
Last Modified:06 Feb 2009 16:16

Citation

Müller, Markus G.; Huber, Hanspeter (2003) Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids. Collection of Czechoslovak Chemical Communications, 68 (12). pp. 2292-2296. ISSN 0010-0765

Repository Staff Only: item control page