Wang Shaoqing
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China.
ACS Omega. 2019 May 28;4(5):9271-9283. doi: 10.1021/acsomega.8b03364. eCollection 2019 May 31.
Two efficient methods, the Eckart frame algorithm and the multiorder derivative algorithm, for vibrational frequency calculation directly based on the raw data of atomic trajectory from the state-of-the-art first-principles molecular dynamics simulation are presented. The Eckart frame approach is robust to retrieve the full set of anharmonic fundamental frequencies of any molecule from the atomic trajectory for a sufficiently long molecular dynamics simulation at a temperature close to 0 K. In addition to the fundamental vibrational frequencies, the multiorder derivative approach is universal for the calculations of vibrational frequencies based on the molecular dynamics result in a wide range of temperatures. The accuracy, efficiency, and applicability of these two methods are demonstrated through several successful examples in calculating the anharmonic fundamental vibrational frequencies of methane, ethylene, water, and cyclobutadiene.
提出了两种有效的方法，即埃卡特框架算法和多阶导数算法，用于直接基于最新的第一性原理分子动力学模拟的原子轨迹原始数据计算振动频率。埃卡特框架方法对于在接近0 K的温度下进行足够长时间的分子动力学模拟时，从原子轨迹中检索任何分子的完整非谐基频集具有鲁棒性。除了基振动频率外，多阶导数方法对于基于广泛温度范围内的分子动力学结果计算振动频率具有通用性。通过几个成功的例子，展示了这两种方法在计算甲烷、乙烯、水和环丁二烯的非谐基振动频率时的准确性、效率和适用性。
