ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
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ATLAS：无轨道密度泛函理论的实空间有限差分实现
DOI：
10.1016/j.cpc.2015.11.004
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发表时间：
2016
影响因子：
6.3
通讯作者：
Ma Yanming
中科院分区：
文献类型：
--
作者：
Mi Wenhui;Shao Xuecheng;Su Chuanxun;Zhou Yuanyuan;Zhang Shoutao;Li Quan;Wang Hui;Zhang Lijun;Miao Maosheng;Wang Yanchao;Ma Yanming
无轨道密度泛函理论（OF-DFT）是一种很有前途的大规模量子力学模拟方法，因为它提供了一个很好的平衡精度和计算成本。它的适用性，大规模的模拟一直在建设动能泛函和本地赝势的进展援助。然而，OF-DFT的广泛采用需要进一步提高其效率和稳健实现的软件。在这里，我们开发了一个实空间有限差分（FD）方法的数值解OF-DFT周期系统。在求解Euler-Lagrange方程时，采用了一种能量最小化的方法，而不是传统的自洽方法。我们的方法从事的OF-DFT计算的实空间有限差分法和直接能量最小化计划。将该方法编码到ATLAS软件包中，并使用固体Mg、Al和Al 3 Mg的周期性系统进行基准测试。测试结果表明，我们的实现可以实现高精度，高效率和数值稳定性的大规模模拟。
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progress in constructing kinetic energy functionals and local pseudopotentials. However, the widespread adoption of OF-DFT requires further improvement in its efficiency and robustly implemented software. Here we develop a real-space finite-difference (FD) method for the numerical solution of OF-DFT in periodic systems. Instead of the traditional self-consistent method, a powerful scheme for energy minimization is introduced to solve the Euler–Lagrange equation. Our approach engages both the real-space finite-difference method and a direct energy-minimization scheme for the OF-DFT calculations. The method is coded into the ATLAS software package and benchmarked using periodic systems of solid Mg, Al, and Al3Mg. The test results show that our implementation can achieve high accuracy, efficiency, and numerical stability for large-scale simulations.