Accurate Methods for Large Molecular Systems (Preprint)
Abstract
Three exciting new methods that address the accurate prediction of processes and properties of large molecular systems are discussed. The systematic fragmentation method (SFM) and the fragment molecular orbital (FMO) method both decompose a large molecular system (e.g., protein, liquid, zeolite) into small subunits (fragments) in very different ways that are both designed to retain the high accuracy of the chosen quantum mechanical level of theory while greatly reducing the demands on computational time and resources. Both of these methods are inherently scalable and are therefore eminently capable of taking advantage of massively parallel computer hardware. The effective fragment potential (EFP) method is a very sophisticated approach for the prediction on non-binded and intermolecular interactions. Therefore, the EFP method provides a way to further reduce the computational effort while retaining accuracy, by treating the far field interactions in place of the full electronic structure method. The performance of the methods is demonstrated using applications to several systems, including benzene dimer, small organic species, pieces of the alpha helix, water, and ionic liquids.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 06, 2009
- Accession Number
- ADA506252
Entities
People
- Jerry A. Boatz
- Jonathan M. Mullin
- Luke B. Roskop
- Lyudmila V. Slipchenko
- Mark S. Gordon
- Spencer R Pruitt
Organizations
- Iowa State University