DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

出版年份 2019 全文链接

标题

作者

关键词

Electronic structure, Real-space, Spectral finite-elements, Ionic forces, Mixed-precision arithmetic, Pseudopotential, All-electron, Ab-initio molecular dynamics

出版物

COMPUTER PHYSICS COMMUNICATIONS

Volume -, Issue -, Pages 106853

出版商

Elsevier BV

发表日期

2019-08-09

DOI

10.1016/j.cpc.2019.07.016

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