M. Mohseni,1 A. T. Rezakhani,2, 3 and A. Aspuru-Guzik1 Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St., Cambridge, MA 02138, USA Center for Quantum Information Science and Technology, and Departments of Physics and Chemistry, University of Southern California, Los Angeles, CA 90089, USA Institute for Quantum Information Science, University of Calgary, Alberta T2N...

Quantum computational chemistry is a potential application of quantum computers that expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. can be compared conventional devices. This review comprehensively investigates applications and overview chemistry, including Hartree-Fock method for information scientists. algorithms, phase estimat...

Just as physics requires a different set of tools to explore phenomena at the quantum scale, chemistry requires a quantum paradigm. At the macroscale, the interaction of light with chemical entities can be observed in processes such as photosynthesis. But the actual interaction between photons and other matter occurs in the realm of quantum chemistry. National Academy of Sciences member and phy...

Abstract Variational optimization of neural-network representations quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules large scale, which correspond non-locally spin Hamiltonians consisting sums thousands or even millions Pauli operators. In this work, we introduce ...

This perspective article discusses some broadly-known and some less broadly-known consequences of Einstein's special relativity in quantum chemistry, and provides a brief outline of the theoretical methods currently in use, along with a discussion of recent developments and selected applications. The treatment of the electron correlation problem in relativistic quantum chemistry methods, and ex...