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| Application of symplectic algorithms to QCT calculation:H+H_2 system | |
| 作者姓名： | 吴韬 沈长圣 居冠之 居宁 |
| 作者单位： | WU Tao SHEN Changsheng JU Guanzhi& JU NingState Key Laboratory of Coordination Chemistry，Department of Chemistry，Nanjing University，Nanjing 210093，China;State Key Laboratory of Crystal Material，Shandong University，Jinan 250100，China;Depart |
| 基金项目： | This work was supported by the National Natural Science Foundation of China (Grant No. 29873023). |
| 摘 要： | The basic theory of symplectic algorithm was introduced. A comparison between Runge-Kutta method and symplectic integration method was preformed in the simulation of the long time behavior of H + H2 system on BKMP potential energy surface. Our results reveal a dis-sipative behavior in the integral of ordinary differential equation by the fourth order Runge-Kutta method, which causes incorrect simulation results in QCT calculations. However, when the symplectic integration method is applied, the dissipative behavior is not found in the same system. When the initial state is the same, the energy deviation of fourth order symplectic integral method is almost one percent of that of fourth order Runge-Kutta method in a 60000-step simulation, and that of sixth order symplectic integral method is much less. These results show that the symplectic integral methods are always the better choice in the integral calculation of the long time behavior in maintaining energy conservation. |
Application of symplectic algorithms to QCT calculation:H+H2 system |
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| WU Tao SHEN Changsheng,JU Guanzhi& JU NingState Key Laboratory of Coordination Chemistry.Application of symplectic algorithms to QCT calculation:H+H_2 system[J].Science in China(Chemistry),2002,45(1). | |
| Authors: | WU Tao SHEN Changsheng JU Guanzhi& JU NingState Key Laboratory of Coordination Chemistry |
| Institution: | 1. State Key Laboratory of Coordination Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China; 2. State Key Laboratory of Coordination Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China;State Key Laboratory of Crystal Material, Shandong University, Jinan 250100, China; 3. Department of Mathematics, Duke University, Durham, NC 27708-0320, USA |
| Abstract: | The basic theory of symplectic algorithm was introduced. A comparison between Runge-Kutta method and symplectic integration method was preformed in the simulation of the long time behavior of H + H2 system on BKMP potential energy surface. Our results reveal a dis-sipative behavior in the integral of ordinary differential equation by the fourth order Runge-Kutta method, which causes incorrect simulation results in QCT calculations. However, when the symplectic integration method is applied, the dissipative behavior is not found in the same system. When the initial state is the same, the energy deviation of fourth order symplectic integral method is almost one percent of that of fourth order Runge-Kutta method in a 60000-step simulation, and that of sixth order symplectic integral method is much less. These results show that the symplectic integral methods are always the better choice in the integral calculation of the long time behavior in maintaining energy conservation. |
| Keywords: | symplectic method QCT H + H2 system |
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