Digital quantum computers provide a computational framework for solving the Schrödinger equation variety of many-particle systems. Quantum computing algorithms simulation these systems have recently witnessed remarkable growth, notwithstanding limitations existing hardware, especially as tool electronic structure computations in molecules. In this review, we self-contained introduction to emerg...

I claim that the question of whether chemistry is reduced to quantum mechanics is more ambiguous and multi-faceted than generally supposed. For example, chemistry appears to be both reduced and not reduced at the same time depending on the perspective that one adopts. Similarly, I argue that some conceptual issues in quantum mechanics are ambiguous and can only be laid to rest by embracing para...

An assessment of some aspects of the impact of quantum mechanics on chemistry will be attempted, with emphasis on the different ways it has had an important influence. These include a change in the chemists' vocabulary, his way of looking at molecules and reactions, the instruments and methods he uses, the psychological satisfaction he gets from his subject, the procedures he uses to describe a...

Detailed chemical kinetic modeling based on computational quantum chemistry has been quite successful in making quantitative predictions about some systems, particularly the combustion of small hydrocarbons and certain areas of atmospheric chemistry. The gas phase chemistry of many processes in high-temperature inorganic systems, from materials synthesis to propulsion to waste incineration, cou...

We analyze the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both quantities are rigorously defined concepts; one finds that E QC c ≥ E DF T c. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approxim...

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we ...