Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers

Abstract

Tangelo (https link) is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, released under Apache 2.0 license. It aims to support the design of successful experiments on quantum hardware, and to facilitate advances in quantum algorithm development. The software enables quick exploration of different approaches by assembling reusable building blocks and algorithms, with the flexibility to let users introduce their own. Tangelo is backend-agnostic and enables switching between various backends (Braket, Qiskit, Qulacs, Azure Quantum, QDK, Cirq...) with minimal changes in the code. The package can be used to explore quantum computing applications such as open-shell systems, excited states, or more industrially-relevant systems by leveraging problem decomposition at scale. This paper outlines the design choices, philosophy, and main features of Tangelo.

Calculating Potential Energy Surfaces with Quantum Computers by Measuring Only the Density Along Adiabatic Transitions

“…In order to examine its applicability to quantum computing, we implement the discrete clock time evolution algorithm 27 in Tangelo. 28 In the Appendix (Section 6.2), we show that the discrete-clock algorithm works very well for the Fourier grid Hamiltonian basis set 2 used here. We choose order M = 3 for the multiproduct component of the algorithm, with a linear combination of M j Trotter time steps of M j = 1, 2, and 6.…”

“…26 In Section 3.2, we simulate the time evolution on a quantum simulator using the discrete clock construction of ref 27, as implemented in Tangelo. 28 2.2. Adiabatic Scheduling.…”