Presentation
Quantum Computers in Chemistry
DescriptionClassical computing hardware has been governed by Moore’s Law for decades, but in the coming years the ever increasing computational performance of classical hardware is expected to plateau. Because of this the computer hardware industry is looking for new routes to increase computational performance. Quantum computing holds great promise to extend computational performance, but the current hardware suffers from high levels of noise making these systems hard to use without error mitigations strategies. Recently, a method called subspace quantum diagonalization or SQD was introduced by IBM to solve electronic structure problems of relevance to chemistry. SQD is an example of quantum centric supercomputing (QCSC) where quantum hardware is used on specific aspects of a computational problem while the classical hardware solves the remaining aspects of the computational task. SQD uses the quantum hardware to access Slater determinants which describe how the electrons are arrayed in the molecular orbitals of a molecule, while the generated Slater determinants are then corrected on the classical hardware. The corrected Slater determinants then form the basis used in several formulations configuration interaction calculations. In my presentation I will review the theoretical details of the SQD method and highlight several applications of SQD to chemistry including the study of intermolecular interactions, calculations of large drug-like molecules and biomolecules, inclusion of solvation effects and the integration of the SQD method with statistical mechanical approaches.
Presenter
Event Type
Workshop
TimeSunday, 16 November 20259:30am - 10:00am CST
Location275