transition metals/ ab initio molecular dynamicsliquid metalsIn recent years, ab initio molecular dynamics (MD) techniques have made a profound impact on the investigation of the structural, electronic and dynamic properties of liquid and amorphous materials. In this paper the authors' approach is ...
of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton’s and Schr¨odinger’s equations, allows for complex simulations without relyi...
根据我个人的理解,TD-DFT是在DFT的基础上对哈密顿量引入一个含时微扰,通过求解含时KS方程来得到含时波函数。而ab initio molecular dynamic则是对电子和原子核分别进行考虑,原子核运动满足牛顿运动方程,电子则进行Born-Oppenheimer近似,并用DFT方法进行求解。最后再根据电子波函以及原子核之间的作用势得到原子核的真实...
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...
Classical molecular dynamics simulation is fast but lacks chemical accuracy. Quantum chemistry methods such as density functional theory can reach chemical accuracy but cannot scale to support large biomolecules. Here we introduce an artificial intelligence-based ab initio biomolecular dynamics...
In this research, we choose the α-HMX crystal as the research subject, and study its thermal decomposition process at high temperature by ab initio molecular dynamics. This is an effective method to investigate the condensed phase reaction processes, it is widely used in exploring reactions of ...
Ab initio molecular dynamics for liquid metals In recent years, ab initio molecular dynamics (MD) techniques have made a profound impact on the investigation of the structure of the electronic and dynam... G Kresse - Journal of Non-Crystalline Solids 被引量: 1.5万发表: 1995年 Molecular-...
Over the past few years considerable progress has been achieved in ab initio calculations of the structural, electronic, and dynamic properties of liquid and amorphous systems. The fundamental idea was that the equations of motion for the ionic and electronic degrees of freedom may be integrated sim...
www.nature.com/scientificreports OPEN Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate received: 30 December 2014 accepted: 30 November 2015 Published: 12 January 2016 Hongyu Yu1, Defang Duan1, Hanyu Liu2, Ting Yang1, Fubo Tian1, Kuo Bao1, Da...
In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more dif