Synopsis: Modeling sans electrons

Automatically generated potentials allow one to overlook electrons while accurately modeling the potential energy surface of atoms.
Synopsis figure

As computers get faster, researchers are on the lookout for more reliable and practicable methods to model materials on the atomic scale. The increasing range of such computational techniques—broadly divided into a class that treats electrons explicitly and another that does not⎯permit a better trade-off between computational resources and accuracy in results.

Analytic interatomic potentials are difficult to calculate accurately; those that work for bulk phases may not accurately predict observable properties, which often depend on what happens at the surface. Writing in Physical Review Letters, Albert Bartók, Mike Payne, and Gábor Csányi from the University of Cambridge, UK, and Risi Kondor from the California Institute of Technology, US, introduce a technique to model the potential energy surface of a set of atoms that allows them to work around having to simulate electrons explicitly; in effect, they autogenerate interatomic potentials from existing calculations of atomic forces and energies. Though independent of the specifics of the functional form, these potentials appear to be remarkably accurate in reproducing complex energy landscapes. The hope is that this admittedly generalized approach will work well in modeling specific metals and semiconductors. – Sami Mitra


Announcements

More Announcements »

Subject Areas

Materials Science

Previous Synopsis

Nuclear Physics

Results from HELIOS

Read More »

Next Synopsis

Magnetism

Pressed to order

Read More »

Related Articles

Viewpoint: How to Fracture a Fluid
Fluid Dynamics

Viewpoint: How to Fracture a Fluid

High-speed imaging shows that fluids can break like brittle glass under the right conditions. Read More »

Synopsis: So Many Cracks, So Little Time
Fluid Dynamics

Synopsis: So Many Cracks, So Little Time

Water droplets impacting a cold surface exhibit a variety of fracture patterns depending on the temperature of the surface. Read More »

Synopsis: Coulomb Drag in a Double Dot
Nanophysics

Synopsis: Coulomb Drag in a Double Dot

Electric current passing through a quantum dot can generate current in a nearby dot through a coordinated tunneling mechanism. Read More »

More Articles