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 ...

Machine learning, a data analysis method used to automate analytical model building, has reshaped the way scientists and engineers conduct research. A branch of artificial intelligence (AI) and ...

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 ...

Geometry optimization is the procedure to locate the structure with energy or free-energy minimum in a solid or molecular system given the atomic compositions. Such a local or global minimum state is ...

New platform combines genetic algorithms with freeform geometry to design resilient, high-performance MEMS accelerometers tolerant to fabrication flaws. (Nanowerk News) Traditionally, ...