We report a domain decomposition molecular dynamics (MD) for simulation on metallic systems based on distributed parallel computers. The method is a development of a spatial decomposition in 3-D space with the combination of link-cell and neighbor list techniques for enhanced efficiency. The algorithm has been successfully implemented on the Origin2000, Wolf, HP Examplar etc. various platforms....

J. L. Alonso, 2 X. Andrade, P. Echenique, 2 F. Falceto, 2 D. Prada-Gracia, and A. Rubio Departamento de F́ısica Teórica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza, Spain. Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI). European Theoretical Spectroscopy Facility, Departamento de F́ısica de Materiales, Universidad del Páıs Vasco, Centro Mixto CSIC-UPV, and DIPC,...

The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born-Oppenheimer (BO) calculations. It replaces the explicit minimization of the energy functional by a fictitious Newtonian dynamics and therefore introduces an artificial mass parameter μwhich controls the electronic motion. A recent theoretical investigation shows that the CP-error, ...

The thesis of this work is that the realism afforded by current computer graphical methods for modelling and animating fire can be improved. To prove this, a physically-based modelling technique and a procedural texture modelling technique will be combined to model a real-time fire. The aim is improve the realism and visual quality of real-time animated fire. This project specifically will focu...

Today's medical imaging technologies are expected to furnish anatomic, physiologic, molecular, and genomic information for accurate disease diagnosis, prediction of treatment response, and development of highly specific and sensitive drugs and imaging agents. However, none of the current imaging methods used in humans provides comprehensive medical imaging. To harness the strengths of different...

An ab initio calculation of a secondary isotope effect on a bond length has been carried out for the first time. Single determinant molecular orbital computations indicate that the mean C-C bond length at O"K is longer in C,H6 than in C,D6 by 0.0015 A. A comparison with model calculations supports a steric interpretation in which H atoms act as if they are bulkier than 0 atoms owing to their la...

Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins...