SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

Quantum chemistry is very hard. The best quantum computing chemistry seems to be at the level of 12 qubits / 12 atoms. Supercomputer simulations can handle 20 qubits and 20 atoms simulation. There are ...

Researchers led by Jin-Long Yang are developing code that is moving the scope of precise atomic-level quantum chemistry simulations up to a few hundred thousand atoms, making it possible to simulate ...

Scientists and researchers have long extolled the extraordinary potential capabilities of universal quantum computers, like simulating physical and natural processes or breaking cryptographic codes in ...

Researchers at the Department of Energy’s Oak Ridge National Laboratory have developed a quantum chemistry simulation benchmark to evaluate the performance of quantum devices and guide the development ...

Researchers at Chalmers University in Sweden have used a quantum computer to simulate a chemical reaction. Quantum chemistry is often modelled using supercomputers, which apply the laws of quantum ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

Learn about the importance of quantum chemistry in targeting mutant proteins effectively in drug discovery for ...