First principle molecular dynamics FPMD

In addition to the development in the methodology to compute electronic structures, there have been several attempts to handle the simulation of a chemical event in a system with a large number of degrees of freedom. The Car-Parrinello (CP) approach [5], often referred to as first-principles molecular dynamics (FPMD) method, opened the way to the molecular dynamics simulations based on the first-principles electronic structure calculations. The point of the method is to circumvent the explicit... 

In the simulations that are referred to as first-principles molecular dynamics (FPMD), or ab initio MD, simulations, the motions of the nuclei are... 

The fact that the CPMD was a milestone step forward in realistic simulations of materials, at various thermodynamics conditions, can be easily seen by the number of publications in first principles molecular dynamics (FPMD) before and after 1985, i.e. after the original CPMD publication [21]. Indeed, the original Car-Parrinello publication has more than 6500 citations in 2014 (source ISI Web of Science), and, to acknowledge the importance of the method, the international PACS (Physics and Astronomy Classification Scheme) introduced in 1996 a new identification number, 71.15. Pd, to classify Car-Parrinello related publications. Since then, the method has been applied to a wide variety of materials, ranging from solids, to liquids and to biological systems [33]. 

Fig. 4.7 Left The IR absorption spectrum (arbitrary units) calculated for models of amorphous S102 in which a simple pair-wise potential is used (RIM—dashed line) and when this potential is supplemented with an account of polarization effects (PIM—solid line) [1]. Right Imaginary part of the dielectric function calculated from the DIPole-Polarizable Ion Model (DIPPIM) potential [67], compared to first principles molecular dynamics (FPMD) [78] and experimental results [65, 79]. Figures taken from [1, 67]...

Developments in first-principles simulations (FPMD) such as the Car-Parrinello (CPMD) method were the most important theoretical progress made in the last century [25], The reason for this is that the first-principles simulations approach is a combination of molecular-dynamics simulations with electronic structure calculations on the fly. In the Car-Parrinello simulation method the expensive QC part is... 

A general and alternative approach can be proposed in order to establish the number of topological constraints ndx, T, P) for any thermodynamic condition using Molecular Dynamics (MD). In both MD s versions, classical or First Principles (FPMD) using the Car-Parrinello scheme, Newton s equation of motion is solved for a system of N atoms or ions, representing a given material. Forces are either evaluated from a model interaction potential which has been fitted to recover some materials properties, or directly calculated from the electronic density in case of a quantum mechanical treatment using density functional theory (DFT). 

---