Total-energy calculations on a real space grid with localized functions and a plane-wave basis

Arash A. Mostofi; Chris-Kriton Skylaris; Peter D. Haynes; Mike C. Payne

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Total-energy calculations on a real space grid with localized functions and a plane-wave basis

机译：具有局部函数和平面波的真实空间网格上的总能量计算

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We present a novel real space formalism for ab initio electronic structure calculations. We use localized non-orthogonal functions that are expressed in terms of a basis set that is equivalent to a plane-wave basis. As a result, advantages of the plane-wave approach also apply to our method; its applicability to any lattice symmetry, and systematic basis set improvement via the kinetic energy cut-off parameter. The localization of our functions enables the use of fast Fourier transforms over small regions of the simulation cell to calculate the total energy with efficiency and accuracy. With just one further variational approximation, namely the truncation of the density matrix, the calculation may be performed with a cost that scales linearly with system size for insulating systems.

机译：我们提出了一种从头开始的电子结构计算的新颖的现实空间形式主义。我们使用局部非正交函数，这些函数以与平面波等效的基集表示。结果，平面波方法的优点也适用于我们的方法。它适用于任何晶格对称性，并通过动能截止参数对系统基础集进行了改进。我们功能的本地化使得可以在仿真单元的小区域上使用快速傅立叶变换，从而高效且准确地计算总能量。仅使用一种进一步的变化近似，即截短密度矩阵，就可以以与绝缘系统的系统尺寸成线性比例的成本来执行计算。

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《Computer physics communications》 |2002年第3期|共15页
作者
Arash A. Mostofi; Chris-Kriton Skylaris; Peter D. Haynes; Mike C. Payne;
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原文格式 PDF
正文语种 eng
中图分类计算机的应用;
关键词
electronic structure; density functional theory; linear-scaling; FFT; systematic basis set;

机译：电子结构密度泛函线性缩放FFT系统基集;

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专利

1. Total-energy calculations on a real space grid with localized functions and a plane-wave basis [J] . Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Computer physics communications . 2002,第3期

机译：具有局部函数和平面波的真实空间网格上的总能量计算
2. EFFICIENT ITERATIVE SCHEMES FOR AB INITIO TOTAL-ENERGY CALCULATIONS USING A PLANE-WAVE BASIS SET [J] . Kresse G., Furthmuller J. Physical Review, B. Condensed Matter . 1996,第16期

机译：使用平面波基础集的从头算起总能量的有效迭代方案
3. Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals [J] . Kyuho Lee, Jaejun Yu, Yoshitada Morikawa Physical review. B, Condensed Matter And Materials Physics . 2007,第4期

机译：用于金属上有机分子的密度泛函计算的局部基础和平面波基础的比较
4. Large-Scale Electronic Structure Calculations with Real-Space grid Density-Functional Theory code [C] . Jun-Ichi Iwata International Conference on Simulation Technology . 2015

机译：具有真实空间网格密度功能理论代码的大规模电子结构计算
5. VIBRATIONAL FREQUENCIES AND STRUCTURAL PROPERTIES OF TRANSITION METALS VIA TOTAL-ENERGY CALCULATIONS. [D] . FU, CHONG-LONG. 1983

机译：过渡金属的振动频率和结构特性的全能计算。
6. The Nature of the Binding of Au Ag and Pd to Benzene Coronene and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations [O] . Jaroslav Granatier, ∥, Petr Lazar, -1

机译：AuAg和Pd与苯Coronene和石墨烯结合的性质：从基准CCSD（T）计算到平面波DFT计算
7. Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids [O] . Skylaris, Chris-Kriton, Mostofi, Arash A., Haynes, Peter D., 2001

机译：在电子结构计算中准确的动能评估在真实空间网格上使用本地化函数
8. First-Principles Calculation of Spin Transport in Magnetic Nanowire Using Green's Function Method with Localized Basis Set [R] . Kobayashi, N. , Ozaki, T. , Hirose, K. 2006

机译：磁场纳米线自旋输运的第一性原理用局部基集的格林函数法

Total-energy calculations on a real space grid with localized functions and a plane-wave basis

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