Pressure‐Induced Coordination Changes in a Pyrolitic Silicate Melt From Ab Initio Molecular Dynamics Simulations

Real-world predictions from ab initio molecular dynamics simulations.

In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, differen...

A special purpose computer for ab initio molecular dynamics simulations

Ab-Initio Molecular Dynamics

Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent 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. Th...

Ab initio molecular dynamics.

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 been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...

Partitioning of Si and O between liquid iron and silicate melt: A two-phase ab-initio molecular dynamics study

[1] The magma ocean process in the early history of the Earth has a great influence on the light element identities and contents of the core which subsequently affect the energy of the geodynamo provided by the compositional convection and the inner core growth through their effect on the phase diagram of iron alloy. In the present work, a twophase ab-initio molecular dynamics method is establi...