Literature DB >> 9946248

Modified Broyden's method for accelerating convergence in self-consistent calculations.

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Abstract

Year:  1988        PMID： 9946248     DOI： 10.1103/physrevb.38.12807

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  8 in total

1.  Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method.

Authors:  Guishan Zheng; Anders M N Niklasson; Martin Karplus
Journal:  J Chem Phys       Date:  2011-07-28       Impact factor: 3.488

2.  First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.

Authors:  Oliver T Hofmann; Egbert Zojer; Lukas Hörmann; Andreas Jeindl; Reinhard J Maurer
Journal:  Phys Chem Chem Phys       Date:  2021-03-25       Impact factor: 3.676

3.  Empirical prediction of electronic potentials of single-walled carbon nanotubes with a specific chirality (n,m).

Authors:  Yasuhiko Hirana; Gergely Juhasz; Yuhei Miyauchi; Shinichiro Mouri; Kazunari Matsuda; Naotoshi Nakashima
Journal:  Sci Rep       Date:  2013-10-16       Impact factor: 4.379

4.  A transfer hamiltonian model for devices based on quantum dot arrays.

Authors:  S Illera; J D Prades; A Cirera; A Cornet
Journal:  ScientificWorldJournal       Date:  2015-03-24

5.  Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy.

Authors:  Aayush Sharma; Prashant Singh; Duane D Johnson; Peter K Liaw; Ganesh Balasubramanian
Journal:  Sci Rep       Date:  2016-08-08       Impact factor: 4.379

6.  Structural and configurational properties of nanoconfined monolayer ice from first principles.

Authors:  Fabiano Corsetti; Paul Matthews; Emilio Artacho
Journal:  Sci Rep       Date:  2016-01-05       Impact factor: 4.379

7.  A quantum chemical molecular dynamics repository of solvated ions.

Authors:  Kasimir P Gregory; Gareth R Elliott; Erica J Wanless; Grant B Webber; Alister J Page
Journal:  Sci Data       Date:  2022-07-21       Impact factor: 8.501

8.  Emergence of new red-shifted carbon nanotube photoluminescence based on proximal doped-site design.

Authors:  Tomohiro Shiraki; Tomonari Shiraishi; Gergely Juhász; Naotoshi Nakashima
Journal:  Sci Rep       Date:  2016-06-27       Impact factor: 4.379
  8 in total

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