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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 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 ...
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.
One popular class of machine-learned interatomic potential is the Gaussian Approximation Potential (GAP), [5] [6] [7] which combines compact descriptors of local atomic environments [8] with Gaussian process regression [9] to machine learn the potential energy surface of a given system.
In computational chemistry and computational physics, the embedded atom model, embedded-atom method or EAM, is an approximation describing the energy between atoms and is a type of interatomic potential. The energy is a function of a sum of functions of the separation between an atom and its neighbors.
3 Interatomic potentials. 4 Oscillators. 5 Quantum Field theory. 6 ... This is a list of potential energy functions that are frequently used in quantum mechanics and ...
Molecular mechanics potential energy function with continuum solvent. The following functional abstraction, termed an interatomic potential function or force field in chemistry, calculates the molecular system's potential energy (E) in a given conformation as a sum of individual energy terms.
If the potential energy is set to zero at infinite distance from the atomic nucleus or molecule, the usual convention, then bound electron states have negative potential energy. If an atom, ion, or molecule is at the lowest possible energy level, it and its electrons are said to be in the ground state.