Empirical many-body potential energy functions used in computer simulations of condensed matter properties

Erkoç, Şakir
Empirical many-body potential energy functions (EMBPEFs) are extensively used in atomistic computer simulations, especially in molecular dynamics and Monte-Carlo methods. There are several EMBPEFs used in the literature for different purposes, some of these functions are suitable for bulk and surface properties, and some of them are suitable for cluster properties. In this article the EMBPEFs used in the computer simulation applications for condensed matter properties will be reviewed.


Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations
Gunes, B; Erkoç, Şakir (2000-12-01)
Melting and fragmentation behaviors of Ni-429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface...
On solutions of the Schrodinger equation for some molecular potentials: wave function ansatz
IKHDAİR, SAMEER; Sever, Ramazan (2008-09-01)
Making an ansatz to the wave function, the exact solutions of the D-dimensional radial Schrodinger equation with some molecular potentials, such as pseudoharmonic and modified Kratzer, are obtained. Restrictions on the parameters of the given potential, delta and nu are also given, where eta depends on a linear combination of the angular momentum quantum number l and the spatial dimensions D and delta is a parameter in the ansatz to the wave function. On inserting D = 3, we find that the bound state eigenso...
Energetics of arsenic terminated GaAs(001) surfaces
Erkoç, Şakir; Kokten, H (2000-09-01)
We have investigated systematically the energetics of arsenic terminated GaAs(001) surfaces, Available surface models proposed in the literature have been considered, and relaxation and surface energies of each model have been calculated using an empirical many-body potential energy function comprising two and three-body atomic interactions.
Approximate Solutions of Dirac Equation with Hyperbolic-Type Potential
Arda, Altug; Sever, Ramazan (2015-09-01)
The energy eigenvalues of a Dirac particle for the hyperbolic-type potential field have been computed approximately. It is obtained a transcendental function of energy, F(E), by writing in terms of confluent Heun functions. The numerical values of energy are then obtained by fixing the zeros on "E-axis" for both complex functions Re[F(E)] and Im[F(E)].
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study
Kurban, Mustafa; Erkoç, Şakir (2016-09-01)
Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Citation Formats
Ş. Erkoç, “Empirical many-body potential energy functions used in computer simulations of condensed matter properties,” PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, pp. 80–105, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56425.