The ONETEP linear-scaling density functional theory program.
作者： Joseph C. A. Prentice , Jolyon Aarons , James C. Womack , Alice E. A. Allen , Lampros Andrinopoulos
DOI: 10.1063/5.0004445
关键词: Basis set 、 Density matrix 、 Physics 、 Electronic structure 、 Implicit solvation 、 Wannier function 、 Complex system 、 Statistical physics 、 Density functional theory 、 Linear scale
摘要: … In onetep, we aim to achieve controllable accuracy equivalent to that of plane-wave pseudopotential calculations, so the basis set we use to expand the local orbitals is a set of periodic …
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