Everything about Interatomic potential
Functions for calculating potential energy
Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions. Wikipedia →
🧭 Start here: a 6-step reading path
- Read the overview: Interatomic potentialA 5-minute orientation
- Skim a recent paper: E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentialsInfluential work since 2022
- Pick up a classic book: Atomic and molecular collisionsThe most-reprinted book on the subject
- Read the landmark paper: A reactive potential for hydrocarbons with intermolecular interactionsCited 4,295 times
- Go sideways: Bond order potentialA closely related topic
- Go sideways: Machine-learned interatomic potentialA closely related topic
📖 Definitions
No dictionary entry for this exact phrase.
🏆 Landmark papers (most cited)
A reactive potential for hydrocarbons with intermolecular interactions
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
A highly accurate interatomic potential for argon
Machine learning for interatomic potential models
The Ne-Ne interatomic potential revisited
Average-atom interatomic potential for random alloys
Interatomic potential for the Al-Cu system
An interatomic pair potential for cadmium selenide
🆕 Influential since 2022
E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
A universal graph deep learning interatomic potential for the periodic table
TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations
Machine learning interatomic potential for simulations of carbon at extreme conditions
Towards universal neural network interatomic potential
📚 Books worth reading
Atomic and molecular collisionsSir Harrie Stewart Wilson Massey · 1979
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
🔗 Related topics
- Bond order potential Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations…
- Machine-learned interatomic potential Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed using machine learning…
- Buckingham potential In theoretical chemistry, the Buckingham potential is a model of intermolecular interactions based on pair potentials developed by Richard Buckingham.…
- Embedded atom model In computational chemistry and computational physics, the embedded atom model, embedded-atom method or EAM, is an approximation describing the energy between…
- Force field (chemistry) In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe…
- Bulk modulus The bulk modulus (K or B or k) of a substance is a measure of the resistance of a substance to bulk compression. It is defined as the ratio of the infinitesimal…
- Interatomic Coulombic decay Interatomic Coulombic decay (ICD) is a general, fundamental property of atoms and molecules that have neighbors. Interatomic (intermolecular) Coulombic…
- Pair potential In physics, a pair potential is a function that describes the potential energy of two interacting objects solely as a function of the distance between…