Literature DB >> 36164458

Body-Ordered Approximations of Atomic Properties.

Jack Thomas1, Huajie Chen2, Christoph Ortner3.   

Abstract

We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or the energy has an exponential rate of convergence both at finite Fermi-temperature as well as for insulators at zero Fermi-temperature. We discuss potential consequences of this observation for modelling the potential energy landscape, as well as for solving the electronic structure problem.
© The Author(s) 2022.

Entities:  

Year:  2022        PMID: 36164458      PMCID: PMC9499924          DOI: 10.1007/s00205-022-01809-w

Source DB:  PubMed          Journal:  Arch Ration Mech Anal        ISSN: 0003-9527            Impact factor:   2.528


  16 in total

1.  Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.

Authors:  Albert P Bartók; Mike C Payne; Risi Kondor; Gábor Csányi
Journal:  Phys Rev Lett       Date:  2010-04-01       Impact factor: 9.161

2.  A fingerprint based metric for measuring similarities of crystalline structures.

Authors:  Li Zhu; Maximilian Amsler; Tobias Fuhrer; Bastian Schaefer; Somayeh Faraji; Samare Rostami; S Alireza Ghasemi; Ali Sadeghi; Migle Grauzinyte; Chris Wolverton; Stefan Goedecker
Journal:  J Chem Phys       Date:  2016-01-21       Impact factor: 3.488

3.  Generalized neural-network representation of high-dimensional potential-energy surfaces.

Authors:  Jörg Behler; Michele Parrinello
Journal:  Phys Rev Lett       Date:  2007-04-02       Impact factor: 9.161

4.  New classical models for silicon structural energies.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1987-10-15

5.  Computer simulation of local order in condensed phases of silicon.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1985-04-15

6.  Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1996-08-15

7.  Tight-binding total-energy method for transition and noble metals.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1994-11-15

8.  Computing the self-consistent field in Kohn-Sham density functional theory.

Authors:  N D Woods; M C Payne; P J Hasnip
Journal:  J Phys Condens Matter       Date:  2019-07-13       Impact factor: 2.333

9.  Performance and Cost Assessment of Machine Learning Interatomic Potentials.

Authors:  Yunxing Zuo; Chi Chen; Xiangguo Li; Zhi Deng; Yiming Chen; Jörg Behler; Gábor Csányi; Alexander V Shapeev; Aidan P Thompson; Mitchell A Wood; Shyue Ping Ong
Journal:  J Phys Chem A       Date:  2020-01-22       Impact factor: 2.781

10.  Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory.

Authors:  Michael F Herbst; Antoine Levitt
Journal:  J Phys Condens Matter       Date:  2021-02-24       Impact factor: 2.333

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