Traditional force fields express energy as a function of the internal coordinates of a chemical system. These potential energy functions are only loosely connected to an underlying quantum mechanical ...

Modern computational designs for materials 1, proteins 2, and drug discovery 3 often include atomistic simulations instead of coarse-grained models for distinguishing microscopic subtleties.

Geometry optimization, often the rate-limiting step in molecular simulations, is a key part of computational materials and surface science. It allows researchers to find ground state atomic structures ...

Before a chemist calculates reaction energies, binding affinities, or molecular properties, there is one crucial step that must be done first: Geometry Optimization. This is the process of finding the ...

In recent years, research and development on quantum computers has made considerable progress. Quantum chemical calculations for electronic structures of atoms and molecules are attracting great ...