Scientific Publications

Read more about the research and breakthroughs achieved by the Good Chemistry team, our partners and our advisors.

Publications by the Good Chemistry Team

by The Good Chemistry Company Team
We draw attention to a variant of the iterative qubit coupled cluster (iQCC) method that only uses Clifford circuits. The iQCC method relies on a small parameterized wave function ansatz, which takes form as a product of exponentiated Pauli word operators, to approximate the ground state electronic energy of a mean field reference state through iterative qubit Hamiltonian transformations.
by The Good Chemistry Company Team
Tangelo 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.
by The Good Chemistry Company Team
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum hardware. Here, we experimentally demonstrate an end-to-end pipeline that focuses on minimizing quantum resources while maintaining accuracy…
by The Good Chemistry Company Team
The method of increments and frozen natural orbital (MI-FNO) framework is introduced to help expedite the application of noisy, intermediate-scale quantum (NISQ) devices for quantum chemistry simulations. The MI-FNO framework provides a systematic reduction of the occupied and virtual orbital spaces for quantum chemistry simulations…
by The Good Chemistry Company Team
Measuring similarity between molecules is an important part of virtual screening (VS) experiments deployed during the early stages of drug discovery. Most widely used methods for evaluating the similarity of molecules use molecular fingerprints to encode structural information.
by The Good Chemistry Company Team
Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in in silico materials design and drug discovery. In this paper, we propose a variable neighbourhood search heuristic for the conformational search problem.
by The Good Chemistry Company Team
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum– classical framework for leveraging problem decomposition (PD) techniques in quantum chemistry. Specifically, we use PD techniques to decompose a target molecular system into smaller subsystems requiring fewer computational resources…

Publications by our Advisors and Collaborators

By Alan Rask and Paul Zimmerman
An efficacious approximation to full configuration interaction (FCI) is adapted to calculate singlet–triplet gaps for transition-metal complexes. This strategy, incremental FCI (iFCI), uses a many-body expansion to systematically add correlation to a simple reference wave function and therefore achieves greatly reduced computational costs compared to FCI…
By Frank Noe, Jan Hermann and Zeno Schätzle
The electronic Schrödinger equation can only be solved analytically for the hydrogen atom, and the numerically exact full configuration-interaction method is exponentially expensive in the number of electrons. Quantum Monte Carlo methods are a possible way out: they scale well for large molecules, they can be parallelized and their accuracy has, as yet, been only limited by the flexibility of the wavefunction ansatz used. Here we propose PauliNet…
by Paul Zimmerman
The incremental expansion provides a polynomial scaling method for computing electronic correlation energies. This article details a new algorithm and implementation for the incremental expansion of full configuration interaction (FCI), called iFCI…