Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

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

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Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

机译：在具有真实空间网格上的局部函数的电子结构计算中进行准确的动能评估

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摘要

We present a method for calculating the kinetic energy of localized functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is applicable to grids of any symmetry. In the limit of large systems it scales linearly with system size. Comparison with the finite difference approach shows that our method offers significant improvements in accuracy without loss of efficiency.

机译：我们提出一种用于计算规则实空间网格上表示的局部函数动能的方法。此方法使用快速傅里叶变换，该傅里叶变换应用于与模拟像元相对应的受限区域，并且适用于任何对称的网格。在大型系统的限制下，它随系统大小线性缩放。与有限差分方法的比较表明，我们的方法在不损失效率的情况下，在准确性上有显着提高。

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《Computer physics communications》 |2001年第3期|共8页
作者
Chris-Kriton Skylaris; Arash A. Mostofi; Peter D. Haynes; Chris J. Pickard; Mike C. Payne;
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正文语种 eng
中图分类计算机的应用;
关键词
density functional theory; linear-scaling; kinetic energy; finite difference; FFT;

机译：密度泛函理论;线性缩放;动能;有限差分;FFT;

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1. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids [J] . Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Computer physics communications . 2001,第3期

机译：在具有真实空间网格上的局部函数的电子结构计算中进行准确的动能评估
2. Real-space grid representation of momentum and kinetic energy operators for electronic structure calculations [J] . Ninno Domenico, Cantele Giovanni, Trani Fabio Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2018,第19a20期

机译：用于电子结构计算的动量和动力能运算符的实时空间网格表示
3. 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
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. First-principle electronic structure calculations within real-space mesh framework: Applications to atoms, molecules and nanostructures. [D] . Zhang, Deyin. 2011

机译：真实空间网格框架内的第一性原理电子结构计算：在原子，分子和纳米结构上的应用。
6. Evaluating electronic structure methods for accurate calculation of 19F chemical shifts in fluorinated amino acids [O] . Jayangika N. Dahanayake, Chandana Kasireddy, Jonathan M. Ellis, -1

机译：评估电子结构方法以准确计算氟化氨基酸中的19F化学位移
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. A brief comparison between grid based real space algorithms andspectrum algorithms for electronic structure calculations [R] . 2006

机译：基于网格的真实空间算法与用于电子结构计算的谱算法的简要比较

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

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