𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A vectorisable algorithm for calculating three-body interactions

✍ Scribed by Luis Javier Alvarez; Ali Alavi; Jörn Ilja Siepmann

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
391 KB
Volume
62
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

✦ Synopsis

A new vectorisable algorithm is proposed for identifying the triads of particles required in the calculation of three-body interactions. Tests of this algorithm on a glassy silicate show a five-fold reduction of CPU time per configuration with respect to a simple triple-loop procedure. The calculation of the three-body interactions, using the new algorithm, takes only 10% of the total CPU time of the simulation.

📜 SIMILAR VOLUMES

A Fast Adaptive Multipole Algorithm for
A Fast Adaptive Multipole Algorithm for Calculating Screened Coulomb (Yukawa) Interactions
✍ Alexander H Boschitsch; Marcia O Fenley; Wilma K Olson 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 206 KB

The screened Coulomb (Yukawa or Debye-Hückel) potential, = exp(-κr )/r , where r is the separation distance and κ is the Debye-Hückel screening parameter, gives a good description of the electrostatic interactions in a variety of biologically and physically important charged systems. It is well know

Three-Body Problems with Separable Two-B
Three-Body Problems with Separable Two-Body Interactions
✍ Prof. Dr. A. Osman 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 458 KB

## Abstract Faddeev equations for the three‐body problem are reconsidered using separable two‐body interactions. The separable potentials reduce the Faddeev equations to coupled integral equations in one continuous variable. Numerical calculations for the resulting integral equations are carried ou

A BSSE-free SCF algorithm for intermolec
A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions
✍ I. Mayer; Á. Vibók; G. Halász; P. Valiron 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 539 KB

The simple BssE-free SCF method (CHA/F) introduced in the previous parts of this series is extended to the case of three subsystems, which may be either three weakly interacting molecules or a bimolecular system described by using bond functions. The CHA/F formalism is formulated in a more transpare