Fast method for quantum mechanical molecular dynamics
Fast method for quantum mechanical molecular dynamics
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DOI：
10.1103/physrevb.86.174308
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发表时间：
2012-03
影响因子：
3.7
通讯作者：
A. Niklasson;M. Cawkwell
中科院分区：
文献类型：
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作者：
A. Niklasson;M. Cawkwell
随着科学计算处理能力的不断增长，第一原理Born-Oppenheimer分子动力学（MD）模拟在材料科学、化学和生物学领域的广泛问题研究中变得越来越受欢迎。然而，在许多情况下，计算成本仍然非常大，特别是与使用经验力场的经典MD模拟相比。在这里，我们将展示如何规避在玻恩-奥本海默MD模拟所产生的自洽电荷优化的主要计算瓶颈。在密度泛函紧束缚理论中，采用了无优化的量子力学分子动力学方法。即使使用线性尺度稀疏矩阵代数，分子轨迹也几乎无法与“精确”微正则Born-Oppenheimer MD模拟区分开来。我们的研究结果大大减少了经典和量子力学MD模拟之间的计算差距。
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science, chemistry and biology. Nevertheless, the computational cost still remains prohibitively large in many cases, particularly in comparison to classical MD simulations using empirical force fields. Here we show how to circumvent the major computational bottleneck in Born-Oppenheimer MD simulations arising from the self-consistent-charge optimization. The optimization-free quantum mechanical MD method is demonstrated for density functional tight-binding theory. The molecular trajectories are almost indistinguishable from an "exact" microcanonical Born-Oppenheimer MD simulation even when linear scaling sparse matrix algebra is used. Our findings drastically reduce the computational gap between classical and quantum mechanical MD simulations.