Qubits, the fundamental information unit in most quantum information technologies, are abstractions of controllable two-level systems. While a molecule will never have just two levels, systems with isolated pairs of states can sometimes be approximately mapped to function as a qubit. To do this accurately, one needs to understand all the competing interactions occurring in the molecule. Simulations aimed at uncovering or optimizing the QIS potential of a molecular system must have the ability to accurately treat all the relevant states on the same footing. In this talk, I will describe our group’s recent work toward developing methods which provide accurate approximations to full CI for large active spaces using an exact fermionic course-graining approach we call Tensor Product Selected CI (TPSCI). I will discuss the overall formalism, implementation, and present results on relatively large systems (including molecular qubits) for which TPSCI outperforms state of the art approaches based on Slater determinants.

Course-grained electronic structure for modeling molecular qubits

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.