Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+Atoms
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+Atoms
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DOI：
10.1021/ct500847y
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发表时间：
2014-12-01
影响因子：
5.5
通讯作者：
Miyazaki, Tsuyoshi
中科院分区：
文献类型：
--
作者：
Arita, Michiaki;Bowler, David R.;Miyazaki, Tsuyoshi
线性标度或O(N)方法在密度泛函理论（DFT）中的最新进展是引人注目的。鉴于此，我们可能期望基于DFT的第一性原理分子动力学（FPMD）模拟可以使用O(N)技术处理更现实和复杂的系统。然而，到目前为止，O(N) FPMD模拟的例子很少，关于模拟的准确性和可靠性的信息非常有限。在本文中，我们表明，通过结合Niklasson（物理学家）最近提出的扩展lagrange Born-Oppenheimer分子动力学方法，现在可以实现高效和鲁棒的O(N) FPMD模拟。与密度矩阵法作为一种O(N)技术。使用我们的线性缩放DFT代码征服，我们研究了精确O(N) FPMD的可靠计算条件，并证明我们现在能够对包含32768个原子的非常大的系统进行实用，可靠的自洽FPMD模拟。
The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of the simulations is very limited. In this paper, we show that efficient and robust O(N) FPMD simulations are now possible by the combination of the extended Lagrangian Born-Oppenheimer molecular dynamics method, which was recently proposed by Niklasson ( Phys. Rev. Lett. 2008, 100, 123004), and the density matrix method as an O(N) technique. Using our linear-scaling DFT code Conquest, we investigate the reliable calculation conditions for accurate O(N) FPMD and demonstrate that we are now able to do practical, reliable self-consistent FPMD simulations of a very large system containing 32768 atoms.