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Another class of machine-learned interatomic potential is the Gaussian approximation potential (GAP), [87] [88] [89] which combines compact descriptors of local atomic environments [90] with Gaussian process regression [91] to machine learn the potential energy surface of a given system.
The Lennard-Jones potential is a simple model that still manages to describe the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and eventually stop interacting at infinite distance, as shown in the Figure.
The BKS potential is a force field that may be used to simulate the interatomic potential between Silica glass atoms. [4] Rather than relying only on experimental data, the BKS potential is derived by combining ab initio quantum chemistry methods on small silica clusters to describe accurate interaction between nearest-neighbors, which is the ...
A potential with such a finite discontinuity is called a square potential. [3] We first consider bound states, i.e. states which display the particle mostly inside the box (confined states). Those have an energy less than the potential outside the sphere, i.e., they have negative energy. Also worth noticing is that unlike Coulomb potential ...
Particles separated by a distance greater than 1 fm are still attracted (Yukawa potential), but the force falls as an exponential function of distance. Corresponding potential energy (in units of MeV) of two nucleons as a function of distance as computed from the Reid potential. The potential well has a minimum at a distance of about 0.8 fm.
Chemical potential energy is a form of potential energy related to the structural arrangement of atoms or molecules. This arrangement may be the result of chemical bonds within a molecule or otherwise. Chemical energy of a chemical substance can be transformed to other forms of energy by a chemical reaction. As an example, when a fuel is burned ...
The van der Waals force between two spheres of constant radii (R 1 and R 2 are treated as parameters) is then a function of separation since the force on an object is the negative of the derivative of the potential energy function, = (). This yields:
In a simulation, the potential energy of an atom, , is given by [3] = (()) + (), where is the distance between atoms and , is a pair-wise potential function, is the contribution to the electron charge density from atom of type at the location of atom , and is an embedding function that represents the energy required to place atom of type into the electron cloud.