Toward Density Functional Theory on Quantum Computers ?

Abstract

The technological revolution brought about by quantum computers promises to solve problems with high economical and societal impact that remain intractable on classical computers. While several quantum algorithms have been devoted to solve the many-body problem in quantum chemistry, the focus is on wavefunction theory that is limited to relatively small systems, even for quantum computers, i.e., the size of tractable systems being roughly limited by the number of qubits available. Computations on large systems rely mainly on mean-field-type approaches such as density functional theory, for which no quantum advantage has been envisioned so far. In this work, we question this a priori by investigating the benefit of quantum computers to scale up not only manybody wavefunction methods, but also mean-field-type methods, and consequently the all range of application of quantum chemistry.