English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Collective many-body van der Waals interactions in molecular systems

DiStasio, R. A., von Lilienfeld, O. A., & Tkatchenko, A. (2012). Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America, 109(37), 14791-14795. doi:10.1073/pnas.1208121109.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
DiStasio, Robert A.1, Author
von Lilienfeld, Otto Anatole2, Author           
Tkatchenko, Alexandre3, Author           
Affiliations:
1Department of Chemistry, Princeton University, Princeton, NJ 08544, ou_persistent22              
2Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, ou_1309545              
3Theory, Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin, ou_634547              

Content

show
hide
Free keywords: -
 Abstract: Van der Waals (vdW) interactions are ubiquitous in molecules and condensed matter, and play a crucial role in determining the structure, stability, and function for a wide variety of systems. The accurate prediction of these interactions from first principles is a substantial challenge because they are inherently quantum mechanical phenomena that arise from correlations between many electrons within a given molecular system. We introduce an efficient method that accurately describes the nonadditive many-body vdW energy contributions arising from interactions that cannot be modeled by an effective pairwise approach, and demonstrate that such contributions can significantly exceed the energy of thermal fluctuations—a critical accuracy threshold highly coveted during molecular simulations—in the prediction of several relevant properties. Cases studied include the binding affinity of ellipticine, a DNAintercalating anticancer agent, the relative energetics between the A- and B-conformations of DNA, and the thermodynamic stability among competing paracetamol molecular crystal polymorphs. Our findings suggest that inclusion of the many-body vdW energy is essential for achieving chemical accuracy and therefore must be accounted for in molecular simulations.

Details

show
hide
Language(s): eng - English
 Dates: 2012-05-222012-05-222012-07-272012-09-11
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1073/pnas.1208121109
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Proceedings of the National Academy of Sciences of the United States of America
  Other : Proc. Natl. Acad. Sci. U. S. A.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: National Academy of Sciences
Pages: - Volume / Issue: 109 (37) Sequence Number: - Start / End Page: 14791 - 14795 Identifier: ISSN: 0027-8424
CoNE: https://pure.mpg.de/cone/journals/resource/954925427230