Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels

Qiang Xu; Jian Lv; Yanchao Wang; Yanming Ma

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Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels

机译：通过局部密度逼近核获得的隔离系统的非局部动能密度泛函

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Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems can not be directly applied to isolated systems. In this paper we propose a generalized scheme to construct nonlocal KEDFs via the local density approximation kernels and construct a family of KEDFs for simulations of isolated systems. We have implemented these KEDFs into our developed atlas software for numerical calculations of isolated systems within orbital-free density-functional theory. The performance of KEDFs has been demonstrated by several clusters encompassing Mg, Si, and GaAs. The results show that our constructed KEDFs can achieve high numerical accuracy and stability for random clusters, therefore, making orbital-free density-functional theory accessible for practical simulations of isolated systems.

机译：尽管有大量可用于大规模计算的非局部动能密度函数（KEDF），但为扩展系统设计的大多数非局部KEDF不能直接应用于孤立的系统。在本文中，我们提出了一种通过局部密度逼近核构造非局部KEDF的通用方案，并构造了一系列KEDF用于隔离系统的仿真。我们已将这些KEDF实施到我们开发的Atlas软件中，以在无轨道密度函数理论内对孤立系统进行数值计算。包括Mg，Si和GaAs在内的几个簇已经证明了KEDF的性能。结果表明，我们构建的KEDFs对于随机簇可以实现较高的数值精度和稳定性，因此，使无轨道密度泛函理论可用于隔离系统的实际仿真。

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《Physical review》 |2020年第4期|045110.1-045110.7|共7页
作者
Qiang Xu; Jian Lv; Yanchao Wang; Yanming Ma;
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Innovation Center of Computational Physics Methods and Software & State Key Lab of Superhard Materials College of Physics Jilin University Changchun 130012 China;

Innovation Center of Computational Physics Methods and Software & State Key Lab of Superhard Materials College of Physics Jilin University Changchun 130012 China International Center of Future Science Jilin University Changchun 130012 China;

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1. Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels [J] . Physical review, B . 2020,第4期

机译：通过局部密度近似核，获得的隔离系统的非局部动能密度函数
2. Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions [J] . Gregory S. Ho, Vincent L. Ligneres, Emily A. Carter Physical review . 2008,第4期

机译：周期和狄利克雷边界条件下无轨道密度泛函理论的密度依赖核的非局部动能泛函的解析形式
3. Testing the nonlocal kinetic energy functional of an inhomogeneous, two-dimensional degenerate Fermi gas within the average density approximation [J] . J. Towers, B. P. van Zyl, W. Kirkby Physical review . 2015,第7期

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4. A first principles study of small Cu{sub}n clusters based on local-density and generalized-gradient approximations to density functional theory [C] . Carlo Massobrio, Alfredo Pasquarello, Andrea Dal Corso Symposium D on Computational Modeling of Issues in Materials Science . 1997

机译：基于局部密度和广义梯度近似对密度函数理论的小Cu {Sub} N簇的第一个原理研究
5. APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED COMPOSITE EFFECTIVE POTENTIAL AND SIMPLE GRADIENT EXPANSIONS OF THE KINETIC AND EXCHANGE ENERGY DENSITY FUNCTIONALS. [D] . MOBAREK, OWAISH HARBI M. 1984

机译：使用优化的复合有效势和动能及交换能密度函数的简单梯度展开来逼近密度泛函理论。
6. Simple Fully Nonlocal Density Functionals for ElectronicRepulsion Energy [O] . Stefan Vuckovic, *, Paola Gori-Giorgi, -1

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7. Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels [O] . Qiang Xu, Jian Lv, Yanchao Wang, 2020

机译：通过局部密度近似核，获得的隔离系统的非局部动能密度函数
8. Nonlocal Free Energy Density Functional Approximations for the Electrical Double Layer; Comparison with Monte Carlo Results for 2:1 Salt. [R] . Mier-y-Teran, L., Tang, Z., White, H. S., 1990

机译：双电层的非局部自由能密度泛函近似;与2：1盐的蒙特卡罗结果比较。

Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels

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