Reduction of the molecular hamiltonian matrix using quantum community detection

Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

Searches for new, massive particles with AMO experiments

These lectures aim to explain how certain types of atomic, molecular, and optical physics experiments can have a substantial impact in modern particle physics. A central pedagogical goal is to describe, using only concepts familiar to atomic experimentalists, how new particles can lead to new terms in the atomic or molecular Hamiltonian. Well-motivated examples are discussed, including potential dark matter candidates known as “dark photons”, known and as-yet unknown Higgs bosons, and supersymmetric particles leading to CP violation. The observable effects of new Hamiltonian terms associated with these phenomena are worked out, and state-of-the-art strategies for detecting them, using atomic and molecular experiments, are described for some cases. Remarkably, the sensitivity of atomic/molecular experiments can make it possible to detect new particles even more massive than those that can be created directly at the largest high-energy colliders.