Embedded atom approach for gold–silicon system from ab initio molecular dynamics simulations using the force matching method

Constructing ab initio force fields for molecular dynamics simulations

We explore and discuss several important issues concerning the derivation of many-body force fields from ab initio quantum chemical data. In particular, we seek a general methodology for constructing ab initio force fields that are ‘‘chemically accurate’’ and are computationally efficient for large-scale molecular dynamics simulations. We investigate two approaches for modeling many-body intera...

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations

The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless ...

Ab initio molecular simulations with numeric atom-centered orbitals

a r t i c l e i n f o a b s t r a c t Keywords: Ab initio molecular simulations Density-functional theory Atom-centered basis functions Hartree–Fock MP2 O(N) DFT GW self-energy We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechani...

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