Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer

Abstract

Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at polynomial...

A state-averaged orbital-optimized hybrid quantum–classical algorithm for a democratic description of ground and excited states

“…However, a quantum computer only improves the solution of a chemistry problem within the active space; it targets E CASCI 0 (or E CASSCF 0 when orbital-optimization is considered), and not the true ground state energy E 0 . Designing relevant active spaces is key to finding useful applications of quantum devices within the field of chemistry, and is an active field of research [26,29,47,[97][98][99][100][101][102][103][104][105].…”

Quantum Computational Quantification of Protein-Ligand Interactions

“…Such methods may comprise e.g. a combination of a compact qubit mapping [62] and PNO approximation [63], or application of a transcorrelated Hamiltonian [64]. Treatment of all fragments at a correlated level would be straightforward, as long as fragment size is kept limited (i.e.…”

A randomized quantum algorithm for statistical phase estimation

“…This can be prohibitive for the electronic structure problem in chemistry and materials science, where we typically have L = O(N 4 ) for an Norbital problem [10]. This increases to L = O(N 6 ) when using transcorrelated orbitals [11,12] to better resolve electron-electron interactions. Interestingly, sub-linear gate complexity O( √ L + N ) is possible by employing an efficient data-lookup oracle [13,14] in qubitization-based implementations of phase estimation [15][16][17][18].…”