Notes : Ab Initio Molecular Dynamics Simulation Methods in Chemistry

A special purpose computer for ab initio molecular dynamics simulations

Computational Nano-mechanics and Multi-scale Simulation

This article provides a review of the computational nanomechanics, from the ab initio methods to classical molecular dynamics simulations, and multitemporal and spatial scale simulations. The recent improvements and developments are briefly discussed. Their applications in nanomechanics and nanotubes are also summarized.

Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree--Fock theory

We present two new methods for molecular dynamics simulations based on general HartreeFock (GHF) theory. The first method involves approximating ab initio STO-3G matrix elements with fitting functions to enable faster computation of the energy and forces for molecular dynamics simulations. The implementation of this method includes a frozen-core approximation. The second method involves develop...

Ab initio dynamics of surface chemistry.

We review the young field of ab initio molecular dynamics applied to molecule-surface reactions. The techniques of ab initio molecular dynamics include methods that use an analytic potential energy function fit to ab initio data and those that are fully ab initio. In this review, we focus on the insights provided by ab initio-based molecular dynamics that are currently unavailable from experime...

Like-Charge Ion Pairing in Water: An ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations

The existence of like-charge guanidinium-guanidinium contact ion pairs in water is established by ab initio molecular dynamics simulations. Despite direct electrostatic repulsion a contact ion pair is observed between two guanidinium cations, stabilized primarily by their amphiphilic behavior and van der Waals interactions. In a control simulation performed for two aqueous ammonium cations no s...