Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis

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	Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis
	Wang, Shaoqing
	2019-05-01
Source Publication	ACS OMEGA
ISSN	2470-1343
Volume	4 Issue:5 Pages:9271-9283
Abstract	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.
Indexed By	SCI
Language	英语
WOS ID	WOS:000470094000153
Publisher	AMER CHEMICAL SOC
Citation statistics
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/81118
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	Wang, Shaoqing. Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis[J]. ACS OMEGA,2019,4(5):9271-9283.
APA	Wang, Shaoqing.(2019).Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis.ACS OMEGA,4(5),9271-9283.
MLA	Wang, Shaoqing."Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis".ACS OMEGA 4.5(2019):9271-9283.

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