Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n-Body Tucker Approximation

Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n-Body Tucker Approximation
Nicholas J. Mayhall
An approximate wave function ansatz is presented which describes low-energy states of a highly clustered molecular system as a linear combination of multiple reduced-rank tensors. Using the Tucker decomposition as a way to obtain local clusters states, the exact solution is solved for in the space spanned by a small number of states on each cluster, with complete correlation occurring between limited numbers of clusters at a time. In this initial study, we report the implementation for a Heisenberg spin Hamiltonian with numerical examples of regular grid spin lattices, and ab initio-derived spin Hamiltonians used to analyze the approximation. From these results, we find that the proposed method works well when the Hamiltonian interactions within a cluster are larger than between a cluster, and when this is not true, the method is not effective.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00696

DOI: 10.1021/acs.jctc.7b00696

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.