Literature DB >> 16238375

On the accuracy of correlation-energy expansions in terms of local increments.

Hermann Stoll1, Beate Paulus, Peter Fulde.   

Abstract

The incremental scheme for obtaining the energetic properties of extended systems from wave-function-based ab initio calculations of small (embedded) building blocks, which has been applied to a variety of van der Waals-bound, ionic, and covalent solids in the past few years, is critically reviewed. Its accuracy is assessed by means of model calculations for finite systems, and the prospects for applying it to delocalized systems are given.

Entities:  

Year:  2005        PMID: 16238375     DOI: 10.1063/1.2052708

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems.

Authors:  Zhigang Ni; Yuqi Wang; Wei Li; Peter Pulay; Shuhua Li
Journal:  J Chem Theory Comput       Date:  2019-05-31       Impact factor: 6.006

2.  A Simple, Exact Density-Functional-Theory Embedding Scheme.

Authors:  Frederick R Manby; Martina Stella; Jason D Goodpaster; Thomas F Miller
Journal:  J Chem Theory Comput       Date:  2012-07-17       Impact factor: 6.006

  2 in total

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