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  Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems

Rossi, M. (2021). Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems. The Journal of Chemical Physics, 154(17): 170902. doi:10.1063/5.0042572.

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https://arxiv.org/abs/2103.04206 (Preprint)
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 Creators:
Rossi, M.1, Author           
Affiliations:
1Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3185035              

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 Abstract: Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the treatment of electrons and nuclei as quantum particles. In the realm of materials science, where the quest for desirable emergent properties relies increasingly on soft weakly bonded materials, such methods have become indispensable. In this Perspective, an overview of simulation methods that are applicable for large system sizes and that can capture the quantum nature of electrons and nuclei in the adiabatic approximation is given. In addition, the remaining challenges are discussed, especially regarding the inclusion of nuclear quantum effects (NQEs) beyond a harmonic or perturbative treatment, the impact of NQEs on electronic properties of weakly bonded systems, and how different first-principles potential energy surfaces can change the impact of NQEs on the atomic structure and dynamics of weakly bonded systems.

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Language(s): eng - English
 Dates: 2020-12-312021-03-092021-05-042021-05-07
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2103.04206
DOI: 10.1063/5.0042572
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Project name : I acknowledge the members of my research group, who have greatly inspired me throughout the past years. In the spirit of this special issue, I thank the numerous mentors and collaborators and especially also thank female mentors, collaborators, and colleagues who work in my area. All of them have given me strength and inspiration to continue on this path. I also thank Michele Ceriotti and Aaron Kelly for reading earlier versions of this Perspective and for very useful discussions.
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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 154 (17) Sequence Number: 170902 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226