从头算分子动力学(ab initio molecular dynamics, AIMD),又称为第一性原理分子动力学,为研究电子与原子核相互耦合系统的力学进动过程的理论方法。该方法是从原子分子尺度观察化学反应的“显微镜”,运用AIMD可以从原子角度去理解微观动态过程,从而得到本质的理解。AIMD对电子用量子力学行为来描述,而原子核视为经典粒子,是...
This is particularly problematic for density functional theory calculations that typically investigate 0 K properties. However, ab initio molecular dynamics (AIMD) allows for quantum mechanical-based calculations to be performed at non-zero temperatures. In this work, AIMD simulations are performed to ...
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman–Feynman forces, the difference between the Car–Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has be...
1)ab initio molecular dynamics从头算分子动力学 1.The thermal decomposition trajectories of s-tetrazine molecule and its five derivatives were simulated by ab initio molecular dynamics(AIMD) method to acquire the possible decomposition pathways and identify their relative importance.采用从头算分子动力学方法...
2) ab initio molecular dynamics 从头算分子动力学 1. The thermal decomposition trajectories of s-tetrazine molecule and its five derivatives were simulated by ab initio molecular dynamics(AIMD) method to acquire the possible decomposition pathways and identify their relative importance. 采用从头算分子...
molecular system. They differ in the way that the forces are calculated3. In classical MD, forces are calculated using a prescribed interatomic potential function, whereas in ab initio MD (AIMD), forces are calculated using the potential derived from the electronic structure of molecules6. AIMD ...
ab initio molecular dynamics (AIMD)disorderGe—Sb—Te (GST)high pressurephase‐change materialsThe anti‐site migrations of a prototypical phase‐change material under pressure are investigated by M. Xu, M Wuttig, and co‐workers in article number 1500117. The phase‐change material GeSb2Te4...
针对复杂电化学体系的原位电势条件和动态特征,我们发展了基于从头算分子动力学(ab initio molecular dynamics, AIMD)的计算新方法,对电化学环境下界面动态结构和反应过程进行理论研究。我们近期发展基于人工智能的新计算方法,可对AIMD实现数量级加速,将ab initio electrochemistry升级为AI2 electrochemistry (AI2 = AI x ...
In this work, ab initio molecular dynamics (AIMD) simulations of Nd incorporated in calcite were performed to resolve its incorporation modes. Nd and Ca have very similar ionic radii but the additional positive charge requires a charge compensation scheme (CCS). Five CCSs were considered in AIMD...
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman–Feynman forces, the difference between the Car–Parrinello... 关键词: Ab initio molecular dynamics Car–Parrinello method Simulations of liquid water Proton transfe...