Ab-initio method of designing artificial quantum bits

SHUNRI ODA

Yasuyoshi Kurokawa, 良重 土屋, Yoshishige Tsuchiya +3 more

S. Higashijima, Yusaku I. Kurokawa, Yoshishige Tsuchiya +3 more

Oliver Diekmann, Dominik Lentrodt, Jörg Evers

Thin-film cavities containing layers of M\"ossbauer nuclei have been demonstrated to be a rich platform for x-ray quantum optics. At low excitation, these systems can be described by effective few-level schemes, thereby providing tunable artificial quantum systems at hard x-ray energies. With the recent advent of an ab initio theory, a numerically efficient description of these systems is now possible. On this basis, we introduce the inverse design and develop a comprehensive optimization for an archetypal system with a single resonant layer, corresponding to an artificial two-level scheme. We discover a number of qualitative insights into x-ray photonic environments for nuclei that will likely impact the design of future x-ray cavities and thereby improve their performance. The methods presented readily generalize beyond the two-level case and thus provide a clear perspective towards the inverse design of more advanced tunable x-ray quantum optical level schemes.

Yuriy Makhlin, Gerd Schön, Alexander Shnirman

Hitesh J. Changlani, Huihuo Zheng, Lucas K. Wagner

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U(∗)/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.