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
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
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…

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