OpenQEMIST: Harnessing the combined power of emerging quantum computing technologies and state-of-the-art classical techniques, the Quantum-Enabled Molecular ab Initio Simulation Toolkit, or QEMIST, is 1QBit’s innovative solution to a fundamental and intractable problem in chemistry: ab initio simulation of molecules. QEMIST is designed to enable the accurate calculation of molecular properties by leveraging advanced problem decomposition (PD) techniques and quantum computing. The variety of PD techniques implemented in QEMIST enables massively parallel simulations by breaking down a computational chemistry task into smaller, independent subproblems. These subproblems can use a combination of interfaces to various classical and quantum solvers to achieve a higher level of accuracy for large-scale, practical molecular simulations.

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