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Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics.
Sir Nevill Francis Mott was a British physicist who won the Nobel Prize for Physics in 1977 for his work on the electronic structure of magnetic and disordered systems, especially amorphous semiconductors. The award was shared with Philip W. Anderson and J. H. Van Vleck. The three had conducted loosely related research. Mott and Anderson clarified the reasons why magnetic or amorphous materials can sometimes be metallic and sometimes insulating.
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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.
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The Open Knowledgebase of Interatomic Models (OpenKIM). is a cyberinfrastructure funded by the United States National Science Foundation (NSF) focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials science. It includes a repository of interatomic potentials that are exhaustively tested with user-developed integrity tests, tools to help select among existing potentials and develop new ones, extensive metadata on potentials and their developers, and standard integration methods for using interatomic potentials in major simulation codes. OpenKIM is a member of DataCite and provides unique DOIs (Digital object identifier) for all archived content on the site (fitted models, validation tests, etc.) in order to properly document and provide recognition to content contributors. OpenKIM is also an eXtreme Science and Engineering Discovery Environment (XSEDE) Science Gateway, and all content on openkim.org is available under open source licenses in support of the open science initiative.
Beginning in the 1990s, researchers have employed machine learning programs to construct interatomic potentials, mapping atomic structures to their potential energies. These potentials are generally referred to as 'machine-learned interatomic potentials' (MLIPs) or simply 'machine learning potentials' (MLPs). Such machine learning potentials promised to fill the gap between density functional theory, a highly-accurate but computationally-intensive simulation program, and empirically derived or intuitively-approximated potentials, which were far computationally lighter but substantially less accurate. Improvements in artificial intelligence technology have served to heighten the accuracy of MLPs while lowering their computational cost, increasing machine learning's role in fitting potentials.
Ingrid Mertig is a German materials scientist who is a professor and fellow at the Max Planck Institute of Microstructure Physics. She was awarded the Institute of Physics Max Born Medal and Prize.
References
- 1 2 3 4 Ackland, Graeme; Sutton, Adrian; Vitek, Vasek (December 2009). "Twenty five years of Finnis–Sinclair potentials". Philosophical Magazine. 89 (34–36): 3111–3116. doi:10.1080/14786430903271005. ISSN 1478-6435.
- ↑ "Interatomic Forces in Simple Metals | WorldCat.org". search.worldcat.org. Retrieved 2024-09-12.
- 1 2 "Prof Mike Finnis - Inaugural Lecture".
- 1 2 "Mike Finnis nominated Fellow of the Royal Society | School of Mathematics and Physics | Queen's University Belfast". www.qub.ac.uk. 2019-09-17. Retrieved 2024-09-12.
- ↑ "Chair in Materials Theory and Simulation". profiles.imperial.ac.uk. Retrieved 2024-09-12.
- ↑ "Max Born Medal and Prize recipients".
- ↑ "Nevill Mott Medal and Prize recipients".
- ↑ "Fellow Detail Page | Royal Society". royalsociety.org. Retrieved 2024-09-12.
- ↑ "Paul Dirac Medal and Prize recipients".
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