Density functional calculations of extended, periodic systems using Coulomb corrected molecular fractionation with conjugated caps method (CC-MFCC)
Author:
Affiliation:
1. Department of Physics
2. King's College London
3. London, UK
4. Max Planck Institute for Solid State Research
5. D-70569 Stuttgart, Germany
Abstract
A consistent DFT based formulation of the order-N molecular fractionation with conjugated caps method in which a molecular system is calculated considering a set of finite fragments, is proposed. Here we apply the method and test its performance on a periodic metal–organic framework system.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2014/CP/C3CP55119A
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