New bounds for Morse clusters

نویسندگان

  • Tamás Vinkó
  • Arnold Neumaier
چکیده

This paper presents improved lower bounds for the total energy and the minimal inter-particle distance in minimal energy atom cluster problems with interactions given by a Morse potential. The methods use simple arguments and can be employed directly for Morse clusters, where the atom separation problem is difficult due to the finite energy at zero atom separation. The theoretical results are applied numerically achieving sharper results than those previously known for various Morse potentials, even for ρ ≥ 4.967 parameters. Most results hold for more general pair potentials.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Minimal inter-particle distance in atom clusters

A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optimal Lennard-Jones and Morse potential functions are derived which are independent from the number ...

متن کامل

New bounds for atomic clusters∗

This paper introduces a general method for obtaining lower bounds for the total energy and the minimal inter-particle distance in optimal atom cluster problems with pair potential functions under weak general conditions on the pair potential. The bounds obtained are sharper than those previously known for both the Lennard-Jones potential and various Morse potentials. Statistics on the putative ...

متن کامل

Improved bounds for interatomic distance in Morse clusters

We improve the best known lower bounds on the distance between two points of a Morse cluster in R, with ρ ∈ [4.967, 15]. Our method is a generalization of the one applied to the Lennard-Jones potential in [2], and it also leads to improvements of lower bounds for the energy of a Morse cluster. Some of the numerical results have been announced in [1].

متن کامل

Informatica New global optima for Morse clusters at ρ = 8 M . Locatelli 1 and F . Schoen

We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains the main algorithmic details as well as the structure determined with our method. Methodology After the success obtained in solving minimum energy conformation problems for Lennard-Jones clusters (see [LS02] and [LS03]) we recently adapted our twophase monotonic basin-hopping ...

متن کامل

Informatica New global optima for Morse clusters at ρ = 8 1

We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains some algorithmic details as well as the structures determined with our method. Methodology After the success obtained in solving minimum energy conformation problems for Lennard-Jones clusters (see [LS02] and [LS03]) we recently adapted our twophase monotonic basin-hopping str...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • J. Global Optimization

دوره 39  شماره 

صفحات  -

تاریخ انتشار 2007