Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

We present ab initio quantum-mechanical molecular-dynamics calculations based on the
calculation of the electronic ground state and of the Hellmann-Feynman forces in the local …

An approach for electronic structure calculations is described that generalizes both the
pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural …

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …

We show how the ultrasoft pseudopotentials which have recently been proposed by
Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular …

A new molecular dynamics model in which the point charges on atomic sites are allowed to
fluctuate in response to the environment is developed and applied to water. The idea for …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Electronic structure problems are studied in condensed matter physics and theoretical
chemistry to provide important insights into the properties of matter. This 2006 graduate …

The essential ideas underlying ab initio path integral molecular dynamics and its efficient
numerical implementation are discussed. In this approach the nuclei are treated as quantum …