Ab-initio Molecular Dynamics (AIMD) methods are an important class of algorithms, as they enable scientists to understand the chemistry and dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. Many-core architectures such as the ...
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...
Ab-initio molecular dynamics simulations of the structure of liquid aluminatesLiquid alloys and liquid metalsNeutron diffraction/scatteringAb-initioShort-range orderThe interpretation of the experimental data of the atomic structure of complex materials is often difficult. Because of the absence of long ...
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...
1) Ab-initio molecular dynamics 从头计算分子动力学1. This article describes the density-functional theory that is basic theory of ab-initio molecular dynamics simulations. 本文介绍了基于密度泛函理论的从头计算分子动力学的理论基础 ,具体推导了Hatree -Fock方程和Kohn -Sham方程 ,并给出了运用从头计算...
Photoisomerization mechanism of azobenzene in the lowest excited stateS1(nπ)is investigated byab initiomolecular dynamics (AIMD) simulation with the RATTLE algorithm, based on the state-averaged complete active space self-consistent field method. AIMD simulations show thatcistotransisomerization occurs vi...
Ab initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, Re, and Ta, as well as a RENE-N4 multi-component superalloy, to compute equations of state at 1830 and 1750K. Where comparisons with measurements are available, ...
Using this atomic configuration, we performed two multi-scale shock technique-based ab initio molecular dynamics (MSST-AIMD) simulations, in which shock waves propagated in the x direction with shock speeds of 5 and 4 km/s. In our MSST-AIMD simulations, electronic states were calculated using...
3) Ab-initio molecular dynamics 从头计算分子动力学 1. This article describes the density-functional theory that is basic theory of ab-initio molecular dynamics simulations. 本文介绍了基于密度泛函理论的从头计算分子动力学的理论基础 ,具体推导了Hatree -Fock方程和Kohn -Sham方程 ,并给出了运用从头计算...
The present study is aimed to explore the atomic structures in tantalum (Ta) monatomic MG and Ta liquid usingab initiomolecular dynamics (AIMD) simulation, which may provide us a new viewpoint to understand the formation of MGs from metallic liquid to glass state, and a check for the atomic...