The computation of local stress in ab initio molecular simulations

Ab initio molecular dynamics simulations of Aluminum solvation

The solvation of Al3+ and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate Al(H2O) 3+ 6 ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of Al(H2O) 3+ 6 was...

An Introduction to Ab Initio Molecular Dynamics Simulations

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A special purpose computer for ab initio molecular dynamics simulations

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...

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...