In order to utilize quantum chemical calculations for chemistry and related fields, it is essential to develop geometry optimization methods for finding the most stable structure of molecules. The ...

Chemistry and physics are combining forces at Columbia, and it's leaving everyone frustrated—in a good way. New work, published in Nature Physics, describes a new two-dimensional material capable of ...

Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...

Conventional quantum algorithms are not feasible for solving combinatorial optimization problems (COPs) with constraints in the operation time of quantum computers. To address this issue, researchers ...

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 ...