arXiv subjects
Publications and source records attributed to Prakash Verma.
Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements.
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. The correlation energies of the resulting increments from the MI-FNO reduction can then be solved by various algorithms, including quantum algorithms such as the phase estimation algorithm and the variational quantum eigensolver (VQE). The unitary coupled-cluster singles and doubles VQE framework is used to obtain correlation energies for the case of small molecules (i.e., BeH$_2$, CH$_4$, NH$_3$, H$_2$O, and HF) using the cc-pVDZ basis set. The quantum resource requirements are estimated for a constrained geometry complex (CGC) catalyst that is utilized in industrial settings for the polymerization of $α$-olefins. We show that the MI-FNO approach provides a significant reduction in the qubit requirements relative to the full system simulations. We propose that the MI-FNO framework can create scalable examples of quantum chemistry problems that are appropriate for assessing the progress of NISQ devices.