A Numerical Study of Geometric Corrections for Representation Optimisation

Chapter
Part of the Springer Theses book series (Springer Theses)

Abstract

The parallel transport of tensors such as the density kernel and Hamiltonian has been shown in the previous chapter to contribute non-zero correction terms when the support functions representing single-particle orbitals in density-matrix based ab initio calculations are allowed to change.

Keywords

Conjugate Gradient Density Kernel Support Function Conjugate Gradient Algorithm Christoffel Symbol 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1. Cavendish LaboratoryTCM Group, University of CambridgeCambridgeUK

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