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.

Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

Chemistry, not just geometry, triggers unusual electron behavior in new quantum material by Ellen Neff, Columbia University edited by Sadie Harley, reviewed by Robert Egan Editors' notes ...

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 ...

New work, published today in Nature Physics, describes a new two-dimensional material capable of complex quantum behaviors that arise from its underlying chemistry, rather than its atomic structure.

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 ...

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 ...

Aug 07, 2025 Consider the chemistry of your quantum materials, say researchers Atomic orbitals, not just crystal lattices, can yield frustrated materials with quantum results. (Nanowerk News) ...