Related papers: First principles molecular dynamics simulation of …

We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…

This paper has been withdrawn by the author(s), due to acceptance of the paper for publication in Physical Chemistry Chemical Physics.

In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…

This manuscript has been withdrawn by the author. Some of the material has been included in the manuscript 'Embedded Monopoles' at hep-th/0106254.

First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…

In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements.…

unpublished; this paper has been withdrawn.

This paper has been withdrawn by the author.

Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic…

This paper has been withdrawn by the author because of copyright reasons.

This paper has been withdrawn by the author(s), due to incompleteness.

This paper has been withdrawn by the authors since it was strongly elaborated, some new sections appeared. This made the paper significantly differ from current version. Besides two new authors participated in the work. So the authors…

This paper has been withdrawn by the author because it has been substantially modified.

This paper has been withdrawn by the author due to a crucial error in one of equation in (3).

Understanding the process of primary and secondary atomization in liquid jets is crucial in describing spray distribution and droplet geometry for industrial applications and is essential in the development of physics-based low-fidelity…

This paper has been withdrawn by the author.

This paper has been withdrawn by the author.

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…

This paper has been withdrawn by the author due to rewritting and skipping crucial sign errors.