Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Round 1

Reviewer 1 Report

This is a good manuscript and may deserve publication in journal of “Computation”. The author described finely the proposal of local potential functional embedding theory based on House-  holder transformed density matrix functional embedding theory. The authors did a good survey on the literatures concerning the development of the theory in this field. The implementation of the theoretical was also discussed with some model calculations. The authors also commented the future challenges and other alternative theoretical approaches. The manuscript was well organized and in my opinion, the manuscript is acceptable. Currently, the implementation part can be strengthened with more data relevant to performance and accuracy as well as comparison with alternative theoretical approaches. The code for implementation of the calculations can be made avaiable in public domain.

Author Response

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Reviewer 2 Report

The authors have developed a Householder transformed density-matrix functional embedding

theory and have applied it to a 1D circular Hubbard lattice. This is a complex paper and I appreciate the authors providing details of their equations. They derive a local potential embedding theory and show that it is difficult to describe a density driven Mott-Hubbard transition. They present an algorithm with numerical results for their new embedding approach.

 

I have two comments for the authors.

 

Please check all refences for consistency as a number of references are not complete in terms of missing page numbers and even article titles.

 

Also, how good are the approximations for equations 75 to 78? What are the sizes of the errors due to the approximations?

 

Overall, a nice detailed study presenting an improved theory.

Author Response

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Reviewer 3 Report

The Authors have investigated an approximate local potential functional embedding theory (LPFET) has been proposed and implemented. House-holder transformed density matrix functional embedding theory, which is equivalent to DMET or DET in the particular case of a single impurity, is reinterpreted in this context as an approximation to DFT.  The article is written carefully. It contains a clear and legible introduction to the research. The manuscript deserves to publish in Computation after a minor correction. The authors should revise in the manuscript the abstract: The abstract should state briefly the purpose of the research, the principle results and major conclusions. The abstract should be corrected.

Author Response

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