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Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials

by Arne Schobert, Jan Berges, Erik G. C. P. van Loon, Michael A. Sentef, Sergey Brener, Mariana Rossi, Tim O. Wehling

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Submission summary

Authors (as registered SciPost users): Jan Berges · Mariana Rossi · Arne Schobert · Erik van Loon
Submission information
Preprint Link:  (pdf)
Data repository:
Date accepted: 2024-01-31
Date submitted: 2024-01-17 16:09
Submitted by: Schobert, Arne
Submitted to: SciPost Physics
Ontological classification
Academic field: Physics
  • Condensed Matter Physics - Theory
  • Condensed Matter Physics - Computational
Approaches: Theoretical, Computational


The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion - in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS$_2$, 1T-TiSe$_2$, 1H-NbS$_2$, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS$_2$ we report classical replica exchange and quantum path integral MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.

Author comments upon resubmission

Dear editor,
We would like to thank the referees for their reports, and we are pleased to see that they are overall positive
about our manuscript. The questions in the report mainly deal with the computational efficiency of the method,
its possible extensions, and the details of the structure factor. We have improved our manuscript to clarify these
points. Below, we discuss the points made in the report and the requested changes one by one. With these
changes, listed at the end of the document, we believe our manuscript is suitable for publication in SciPost
Yours sincerely,
The authors

List of changes

The point-by-point list of changes is included in the "reply.pdf" document that was uploaded as an answer to the referees.

Published as SciPost Phys. 16, 046 (2024)

Reports on this Submission

Anonymous Report 1 on 2024-1-22 (Invited Report)


The authors have addressed my comments and the manuscript is ready for publication.

  • validity: high
  • significance: high
  • originality: high
  • clarity: high
  • formatting: -
  • grammar: -

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Anonymous on 2024-01-17  [id 4259]

The "reply.pdf" document provides detailed answers to the questions of the referees and a point-by-point list of changes is included as well.