基于Nose-Poincare恒温器的定压分子动力学辛算法
Symplectic algorithm for constant-pressure molecular dynamics using a Nose-Poincare thermostat
摘要：
提出了一种新的等温等压分子动力学模拟算法。该方法使用具有Andersen活塞和Nos 'e-Poincar' e恒温器的扩展的Hamilton算子，其最近由Bond、Leimkuhler和Laird [J. Comp. Phys.，151，（1999）]。这种Nos 'e-Poincar' e-Andersen（NPA）公式比Nos 'e-Hoover-Andersen方法具有优势，因为NPA是Hamilton的，并且可以利用辛积分方案，这导致长时间模拟的稳定性增强。运动方程的积分采用广义蛙跳算法，该方法易于实现，辛，明确和时间可逆。为了证明该方法的稳定性，我们使用铝的模型显示测试模拟的结果。
英文摘要：
We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e thermostat, recently developed by Bond, Leimkuhler and Laird [J. Comp. Phys., 151, (1999)]. This Nos'e-Poincar'e-Andersen (NPA) formulation has advantages over the Nos'e-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for long-time simulations. The equations of motion are integrated using a Generalized Leapfrog Algorithm and the method is easy to implement, symplectic, explicit and time reversible. To demonstrate the stability of the method we show results for test simulations using a model for aluminum.
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