期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 29, 期 2, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/29/2/024001
关键词
density functional theory; linear-scaling; projector augmented waves; nanomaterials; electronic structure
资金
- Engineering and Physical Sciences Research Council [EP/G05567X/1]
- EPSRC [EP/G05567X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G05567X/1] Funding Source: researchfish
Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals and crystalline interfaces, demands computational methods combining highaccuracy with low-order scaling with system size. Blochl's projector augmented wave (PAW) approach enables all-electron (AE) calculations with the efficiency and systematic accuracy of plane-wave pseudopotential calculations. Meanwhile, linear-scaling (LS) approaches to density functional theory (DFT) allow for simulation of thousands of atoms in feasible computational effort. This article describes an adaptation of PAW for use in the LS-DFT framework provided by the ONETEP LS-DFT package. ONETEP uses optimisation of the density matrix through in situ-optimised local orbitals rather than the direct calculation of eigenstates as in traditional PAW approaches. The method is shown to be comparably accurate to both PAW and AE approaches and to exhibit improved convergence properties compared to norm-conserving pseudopotential methods.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据