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The NIST interatomic potential repository provides a collection of fitted interatomic potentials, either as fitted parameter values or numerical tables of the potential functions. [76] The OpenKIM [ 77 ] project also provides a repository of fitted potentials, along with collections of validation tests and a software framework for promoting ...
The Open Knowledgebase of Interatomic Models (OpenKIM). [ 1 ] is a cyberinfrastructure funded by the United States National Science Foundation (NSF) [ 2 ] focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials science .
3 Interatomic potentials. 4 Oscillators. 5 Quantum Field theory. 6 Miscellaneous. 7 See also. Toggle the table of contents. List of quantum-mechanical potentials. Add ...
Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed by machine learning programs. Beginning in the 1990s, researchers have employed such programs to construct interatomic potentials by mapping atomic structures to their potential energies.
Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, [1] the EDIP potential, the Brenner potential, [2] the Finnis–Sinclair potentials, [3] ReaxFF, [4] and the second-moment tight-binding potentials. [5]
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.
In theoretical chemistry, the Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli exclusion principle and van der Waals energy for the interaction of two atoms that are not directly bonded as a function of the interatomic distance.
The Morse/Long-range potential (MLR potential) is an interatomic interaction model for the potential energy of a diatomic molecule.Due to the simplicity of the regular Morse potential (it only has three adjustable parameters), it is very limited in its applicability in modern spectroscopy.