Embedded-atom method applicability

Daw M S and M I Baskes 1984. Embedded-atom Method Derivation and Application to Impurities, Surfaces, and Other Defects in Metals. Physical Review B29 6443-6453. 

M.S. Daw and M.I. Baskes, Embedded-atom method Derivation and application to... 

M.S. Daw, M.I. Baskes Embedded-atom method Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 29, 6443-6453 (1984)... 

M.I. Baskes Application of the embedded-atom method to covalent materials a semiempi-rical potential for silicon. Physl. Rev. Lett. 59, 2666-2669 (1987)... 

Chapter 11 deals with the tight-binding and the embedded-atom models of solid state. The method of the local combination of atomic orbitals is described. We present examples of the technique application. Description of atom systems in the embedded-atom method, embedding functions and applications are considered. In conclusion the reader will find the review of interatomic pair potentials. 

Daw MS, Baskes Ml. Application of the embedded atom method to hydrogen emlnittlemenL In Latanision RM, Jones R, editors. Chemistry and Physics of Fracture. Netherlands Martinus Nijh-off Publishers 1987. p 196-218. 

Mainly in the field of materials science various types of potentials have been developed based on the concept of the bond order. " Like for reactive force fields also for the application of these potentials a specification of the atomic positions is sufficient. Although many of these potentials like the Tersoff potential, the Stillinger-Weber potential, the Breimer potential and many others have been introduced already one or two decades ago, they are still frequently used in materials simulations, in particular for semiconductors. For metallic systems the embedded atom method (EAM) and the modified embedded atom method (MEAM) introduced by Baskes and coworkers are widely distributed. 

An empirical approach to describe the interactions between atoms using the electron density and empirical repulsive terms. The method is applicable to metals such as Pd, Pt, and Au. It is simple and fast and thus can be used to simulate processes like crack formation involving thousands of atoms. The embedded atom method is closely related to the effective medium theory. First principles... 

The molecular geometry obtained by experimental methods can be used to calculate the NMR parameters (especially for solid-state smdies). These experimental techniques include diffraction methods (especially X-ray, electron, and neutron). However, specifically in the case of the widely used X-ray diffraction technique, the position of the hydrogen atoms is poorly described and must be corrected or re-optimized before the topology is used to calculate the NMR parameters. The application of the embedded ion method (EIM) as a general approach to efficiently include intermolecular interactions and to optimize the positions of protons has recently been described. 

The variety of examples presented here can be seen as good evidence that simulations have become a valuable, partly indispensi-able tool for the study of chemicals in solution. The inclusion of ab initio QM procedures for the calculation of forces in every step of the simulation ensures the necessary accuracy of the simulation results to predict both structural and dynamical data, thus also providing a correct picture of the molecular and supermolecular species formed simultaneously in solution. The recently developed QMCF MD methodology has overcome several of the previous problems of MD simulations, mostly not only because of the possibility to renounce any kind of empirical or fitted solute-solvent potentials, but also because of an improved embedding scheme and the use of actual atom populations for the calculation of Coulombic forces. Besides its universality of application to various chemical compounds it also offers a straightforward way of further improvement and method-inherent quality control by the employment of correlated ab initio methods, although at a price which is not yet affordable with present computational facilities, but should become feasible within a few years. 

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