Literature DB >> 32357801

Large scale and linear scaling DFT with the CONQUEST code.

Ayako Nakata1, Jack S Baker2, Shereif Y Mujahed2, Jack T L Poulton2, Sergiu Arapan1, Jianbo Lin1, Zamaan Raza1, Sushma Yadav1, Lionel Truflandier3, Tsuyoshi Miyazaki1, David R Bowler1.   

Abstract

We survey the underlying theory behind the large-scale and linear scaling density functional theory code, conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with diagonalization and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focusing in particular on the parallel scaling, and provide examples of recent developments and applications.

Year:  2020        PMID: 32357801     DOI: 10.1063/5.0005074

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

Review 1.  Modelling Interfaces in Thin-Film Photovoltaic Devices.

Authors:  Michael D K Jones; James A Dawson; Stephen Campbell; Vincent Barrioz; Lucy D Whalley; Yongtao Qu
Journal:  Front Chem       Date:  2022-06-21       Impact factor: 5.545

2.  Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets.

Authors:  Ben Shpiro; Marcel David Fabian; Eran Rabani; Roi Baer
Journal:  J Chem Theory Comput       Date:  2022-01-31       Impact factor: 6.006

3.  Linear Weak Scalability of Density Functional Theory Calculations without Imposing Electron Localization.

Authors:  Marcel D Fabian; Ben Shpiro; Roi Baer
Journal:  J Chem Theory Comput       Date:  2022-03-26       Impact factor: 6.006

  3 in total

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