Morse potential derived from first principles

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

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

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Graphene mechanics: I. Efficient first principles based Morse potential.

We present a computationally efficient pairwise potential for use in molecular dynamics simulations of large graphene or carbon nanotube systems, in particular, for those under mechanical deformation, and also for mixed systems including biomolecules. Based on the Morse potential, it is only slightly more complex and computationally expensive than a harmonic bond potential, allowing such large ...

متن کامل

Comparison of Jupiter Interior Models Derived from First-Principles Simulations

Recently two groups used first-principles computer simulations to model Jupiter’s interior. While both studies relied on the same simulation technique, density functional molecular dynamics, the groups derived very different conclusions. In particular estimates for the size of Jupiter’s core and the metallicity of its hydrogen-helium mantle differed substantially. In this paper, we discuss the ...

متن کامل

Model for nucleation in GaAs homoepitaxy derived from first principles

The initial steps of molecular beam epitaxy growth of GaAs on b2-reconstructed GaAs~001! are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study the interaction and clustering of adsorbed Ga atoms and the adsorption of As2 molecules onto Ga atom clusters adsorbed on the surface. The stab...

متن کامل

First principles potential for the cytosine dimer.

We developed a new first principles potential for the cytosine dimer. The ab initio calculations were performed with a DFT-SAPT combination of the symmetry-adapted perturbation method and density functional theory, and fitted to a model site-site functional form. The model potential was used to predict cluster structures up to cytosine hexamers. The global cluster structure optimizations showed...

متن کامل

Improved calculation of Si sputter yield via first principles derived interatomic potential

Silicon sputter yield under medium energy Ar+ ion bombardment is calculated via molecular dynamics, using a highly accurate interatomic potential for Ar–Si interactions derived from first-principles calculations. Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis densit...

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

ژورنال

عنوان ژورنال: EPL (Europhysics Letters)

سال: 2013

ISSN: 0295-5075,1286-4854

DOI: 10.1209/0295-5075/101/10009