Phys.org December 21, 2020 The goal of quantum chemistry is to predict chemical and physical properties of molecules based solely on the arrangement of their atoms in space, avoiding the need for resource-intensive and time-consuming laboratory experiments. In principle, this can be achieved by solving the Schrödinger equation. Up to now, it has been impossible to find an exact solution for arbitrary molecules that can be efficiently computed. To solve this problem researchers in Germany have proposed PauliNet, a deep-learning wavefunction ansatz that achieves nearly exact solutions of the electronic Schrödinger equation for molecules with up to 30 electrons. PauliNet […]
Tag Archives: quantum chemistry
Quantum chemistry on quantum computers
Phys.org January 2, 2019 Among many important and fundamental issues in science, solving the Schroedinger equation (SE) of atoms and molecules is one of the ultimate goals in chemistry, physics and their related fields. Researchers in Japan have found a novel quantum algorithm enabling us to perform full configuration interaction (Full-CI) calculations suitable for “chemical reactions” without exponential/combinatorial explosion. Full-CI gives the exact numerical solutions of SE, which are intractable problems even for supercomputers. Such a quantum algorithm contributes to the acceleration of implementing practical quantum computers…read more. Open Access TECHNICAL ARTICLE
In five years quantum computing will be mainstream
Next Big Future March 19, 2018 IBM Researchers are already reaching major quantum chemistry milestones, having recently used a quantum computer to successfully simulate atomic bonding in beryllium hydride (BeH2), the most complex molecule ever simulated by a quantum computer. In the future quantum computers will continue to address problems with ever-greater complexity, eventually catching up to and surpassing what we can do with classical machines alone… read more.