Chemical Accuracy Obtained in an Ab Initio Molecular Dynamics Simulation of a Fluid by Inclusion of a Three-Body Potential

Ab Initio Calculation of a Three-Body Po

Ab Initio Calculation of a Three-Body Potential To Be Applied in Simulations of Fluid Neon

✍ Elena Ermakova; Jan Solca; Gerold Steinebrunner; Hanspeter Huber 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 113 KB 👁 1 views

A three-body potential for neon was calculated by ab initio methods and fitted to an analytic form for further use in simulations of fluid neon. Counterpoised calculations were performed on the same level as in a previous calculation of a pair potential used in simulations. The non-pair-additive par